Experiment: 5HRI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5HR9

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	277	0.1 M BIS-TRIS pH 5.5, 17% w/v PEG 10000, 0.1 M Ammonium acetate

Crystal Properties
Matthews coefficient	Solvent content
3.04	59.55

Symmetry
Space Group	P 21 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	ADSC QUANTUM 315r		2015-04-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL19U1	0.9793	SSRF	BL19U1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	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	2.2	30	99.5	38.5	11.8		37862

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.2	2.28

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	MOLECULAR REPLACEMENT	THROUGHOUT	5HR9	2.2	29.36	37862	2001	99.48	0.20967	0.2074	0.21	0.25475	0.26	RANDOM	65.73

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]
-72.04			80.65		-8.61

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	48.421
r_dihedral_angle_2_deg	31.924
r_dihedral_angle_4_deg	15.145
r_dihedral_angle_3_deg	13.388
r_sphericity_bonded	12.473
r_dihedral_angle_1_deg	4.747
r_rigid_bond_restr	2.165
r_angle_other_deg	1.279
r_angle_refined_deg	1.152
r_chiral_restr	0.072

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	48.421
r_dihedral_angle_2_deg	31.924
r_dihedral_angle_4_deg	15.145
r_dihedral_angle_3_deg	13.388
r_sphericity_bonded	12.473
r_dihedral_angle_1_deg	4.747
r_rigid_bond_restr	2.165
r_angle_other_deg	1.279
r_angle_refined_deg	1.152
r_chiral_restr	0.072
r_bond_refined_d	0.006
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.002
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_mcbond_it
r_mcbond_other
r_mcangle_it
r_mcangle_other
r_scbond_it
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other