Experiment: 9RM2

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4MJO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M MIB buffer pH 4.75, 21% (w/v) PEG 1500

Crystal Properties
Matthews coefficient	Solvent content
2.72	54.7

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	PIXEL	DECTRIS EIGER2 S 16M		2023-06-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA	0.9999	SLS	X10SA

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (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	1.957	91.87	99.4	0.094	0.094	8.5	4.4		295460

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.957	1.991	98.7		1.22	1.22	1.3	4.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	1.96	91.87	261412	13696	92.53	0.18892	0.18738	0.1925	0.21819	0.2226	RANDOM	38.491

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]
-0.97		-0.77	-0.42		1.54

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.971
r_dihedral_angle_4_deg	18.329
r_dihedral_angle_3_deg	12.451
r_dihedral_angle_1_deg	7.566
r_long_range_B_refined	4.976
r_long_range_B_other	4.906
r_scangle_other	3.101
r_mcangle_it	2.945
r_mcangle_other	2.944
r_scbond_it	1.936

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	31.971
r_dihedral_angle_4_deg	18.329
r_dihedral_angle_3_deg	12.451
r_dihedral_angle_1_deg	7.566
r_long_range_B_refined	4.976
r_long_range_B_other	4.906
r_scangle_other	3.101
r_mcangle_it	2.945
r_mcangle_other	2.944
r_scbond_it	1.936
r_scbond_other	1.936
r_mcbond_it	1.822
r_mcbond_other	1.822
r_angle_refined_deg	1.361
r_angle_other_deg	1.14
r_chiral_restr	0.052
r_gen_planes_refined	0.005
r_bond_refined_d	0.004
r_bond_other_d	0.002
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
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	27059
Nucleic Acid Atoms
Solvent Atoms	2156
Heterogen Atoms	391