Experiment: 1WBF

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		CRYSTALS WERE GROWN BY BATCH METHOD IN WHICH 25 MICROLITERS OF AN 80 MG/ML PROTEIN SOLUTION IN 0.02M PHOSPHATE BUFFER AT PH 7.0, CONTAINING 0.15M SODIUM CHLORIDE, 0.025 (W/V) SODIUM AZIDE, WAS MIXED WITH 45% MPD IN THE SAME BUFFER AT 20 DEGREES CENTIGRADE.

Crystal Properties
Matthews coefficient	Solvent content
3.26	61.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 99.159	α = 90
b = 75.161	β = 106.91
c = 95.772	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	293	IMAGE PLATE	MARRESEARCH	MIRRORS	1995-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU

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	2.3	29.6	88.7	0.073	12.5	1.5		26671			15.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.3	2.4	80.6		0.359	2.8	1.4

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1WBL	2.3	8	23516	1870	80.3	0.197	0.257	RANDOM	31.6

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]

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	27.6
x_scangle_it	6.48
x_scbond_it	4.97
x_mcangle_it	4.49
x_mcbond_it	2.99
x_angle_deg	1.7
x_improper_angle_d	1.45
x_bond_d	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3622
Nucleic Acid Atoms
Solvent Atoms	283
Heterogen Atoms	60

Software

Software
Software Name	Purpose
AMoRE	phasing
X-PLOR	refinement
XDS	data reduction
XDS	data scaling

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.