Experiment: 2ZW3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	16-18% PEG 200, 0.1M Sodium phosphate, 0.1M Sodium chloride, 0.01M DTT , pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
4.2	70.72

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 167.617	α = 90
b = 111.245	β = 114.04
c = 155.387	γ = 90

Symmetry
Space Group	C 1 2 1

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	Bruker DIP-6040		2007-05-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL44XU	0.9000	SPring-8	BL44XU

Data Collection

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	3.5	141	94.1	0.085	0.085	26.1	11.2	33085	31138			93.594

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)
	3.5	3.63	94.9		0.378	0.378	3.1	5.9	3266

Refinement

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	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MIR	THROUGHOUT	3.5	22	29595	1565	94.6	0.33755	0.3368	0.35123	RANDOM	137.197

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]
3.74		2.23	1.57		-3.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.025
r_dihedral_angle_3_deg	21.837
r_scangle_it	9.088
r_dihedral_angle_4_deg	7.672
r_scbond_it	6.161
r_dihedral_angle_1_deg	6.118
r_mcangle_it	5.434
r_mcbond_it	2.717
r_angle_refined_deg	1.352
r_symmetry_vdw_refined	0.364

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.025
r_dihedral_angle_3_deg	21.837
r_scangle_it	9.088
r_dihedral_angle_4_deg	7.672
r_scbond_it	6.161
r_dihedral_angle_1_deg	6.118
r_mcangle_it	5.434
r_mcbond_it	2.717
r_angle_refined_deg	1.352
r_symmetry_vdw_refined	0.364
r_nbtor_refined	0.329
r_nbd_refined	0.289
r_symmetry_hbond_refined	0.23
r_xyhbond_nbd_refined	0.196
r_chiral_restr	0.106
r_bond_refined_d	0.012
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9834
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
DENZO	data reduction
SCALEPACK	data scaling
SHARP	phasing

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.