Experiment: 5H52

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP		298	PIPES-Na 0.1M, PEG 3350 17%, disodium malonate 8mM, glycerol 18%

Crystal Properties
Matthews coefficient	Solvent content
3.9	68.45

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 138.977	α = 90
b = 156.667	β = 90
c = 107.855	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

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		2016-03-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.97915	SSRF	BL17U

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.9	103.97	99	0.098	8.1	13.5		26553

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	CC (Half)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.9	2.95	91.8		1.666	0.685		8.8

Refinement

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	4X1B	3	103.97	21792	1161	95.88	0.1724	0.1697	0.2237	RANDOM	59.869

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]
0.96			-0.59		-0.37

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	43.04
r_dihedral_angle_2_deg	33.647
r_dihedral_angle_4_deg	20.675
r_dihedral_angle_3_deg	17.622
r_mcangle_it	10.644
r_scbond_it	9.924
r_mcbond_it	7.721
r_dihedral_angle_1_deg	5.94
r_rigid_bond_restr	4.551
r_angle_refined_deg	1.986

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	43.04
r_dihedral_angle_2_deg	33.647
r_dihedral_angle_4_deg	20.675
r_dihedral_angle_3_deg	17.622
r_mcangle_it	10.644
r_scbond_it	9.924
r_mcbond_it	7.721
r_dihedral_angle_1_deg	5.94
r_rigid_bond_restr	4.551
r_angle_refined_deg	1.986
r_chiral_restr	0.123
r_bond_refined_d	0.017
r_gen_planes_refined	0.011

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5037
Nucleic Acid Atoms
Solvent Atoms	13
Heterogen Atoms	22

Software

Software
Software Name	Purpose
SCALEPACK	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
PHASER	phasing
HKL-2000	data reduction

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.