6M8E | pdb_00006m8e

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5W2G

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	298	35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM MES Imidanzol buffer , pH 6.0, 50 mM beta-mercaptoethanol at 298K. To obtain complex structure, the apo crystal was further soaked under 35% (w/v) PEG 400, 0.1 M Li2SO4, 100 mM HEPES, pH 7.5 at 298K in the presence of 10 mM rhametine for 3 days.

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.59

Symmetry
Space Group	P 42 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	RAYONIX MX300-HS		2017-10-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 22-ID	1	APS	22-ID

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2	50	99.5	0.074	0.077	0.02	29.8	13.2		18331

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Rrim I (All)	Rpim I (All)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.03	100		0.801	0.833	0.222	0.901	3.5	13.3

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	5w2g	2	50	17229	943	98.6	0.18729	0.18431	0.19	0.24508	0.25	RANDOM	30.315

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
1.17			1.17		-2.34

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	44.322
r_dihedral_angle_2_deg	34.577
r_sphericity_bonded	24.109
r_dihedral_angle_4_deg	18.097
r_dihedral_angle_3_deg	13.684
r_dihedral_angle_1_deg	6.282
r_long_range_B_refined	4.111
r_long_range_B_other	4.108
r_mcangle_other	2.606
r_mcangle_it	2.605

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	44.322
r_dihedral_angle_2_deg	34.577
r_sphericity_bonded	24.109
r_dihedral_angle_4_deg	18.097
r_dihedral_angle_3_deg	13.684
r_dihedral_angle_1_deg	6.282
r_long_range_B_refined	4.111
r_long_range_B_other	4.108
r_mcangle_other	2.606
r_mcangle_it	2.605
r_scangle_other	2.583
r_scbond_it	1.945
r_scbond_other	1.932
r_mcbond_it	1.917
r_mcbond_other	1.912
r_angle_refined_deg	1.255
r_angle_other_deg	0.881
r_rigid_bond_restr	0.72
r_chiral_restr	0.069
r_bond_refined_d	0.007
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1941
Nucleic Acid Atoms
Solvent Atoms	108
Heterogen Atoms	23

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