Experiment: 1B8L

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5CPV	5CPV, AUTH A.L.SWAIN,R.H.KRETSINGER, E.L.AMMA

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.9		CRYSTALLIZATION CONDITIONS 40% PEG 4000, 50 MM CACL2, 50 M PH 7.0, 4 DEGREES C, pH 6.9

Crystal Properties
Matthews coefficient	Solvent content
1.51	35.91

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 34.511	α = 90
b = 37.298	β = 113.12
c = 37.067	γ = 90

Symmetry
Space Group	P 1 21 1

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	110	IMAGE PLATE	RIGAKU RAXIS IIC		1998-06-03	M	SINGLE WAVELENGTH

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

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	1.7	40	84.2	0.038		2.3		9239

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R	5CPV, AUTH A.L.SWAIN,R.H.KRETSINGER, E.L.AMMA	1.7	40	8141	950	84.2	0.1672	0.1678		0.17	0.2274	RANDOM

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
1	794	970

RMS Deviations
Key	Refinement Restraint Deviation
s_similar_adp_cmpnt	0.052
s_zero_chiral_vol	0.043
s_non_zero_chiral_vol	0.043
s_anti_bump_dis_restr	0.024
s_from_restr_planes	0.0229
s_angle_d	0.015
s_bond_d	0.005
s_similar_dist	0.001
s_rigid_bond_adp_cmpnt
s_approx_iso_adps

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	811
Nucleic Acid Atoms
Solvent Atoms	159
Heterogen Atoms	5

Software

Software
Software Name	Purpose
SHELXL-97	refinement
SHELX	model building
CNS	refinement
DENZO	data reduction
SCALEPACK	data scaling
CNS	phasing
SHELX	phasing

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 R01GM157729.