1EKR

MOAC PROTEIN FROM E. COLI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	PEG 400, CALCIUM CHLORIDE, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 22K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.78

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 91.117	�� = 90
b = 91.117	�� = 90
c = 62.722	�� = 120

Symmetry
Space Group	P 63 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	95	CCD	ADSC QUANTUM 4		1998-03-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X26C		NSLS	X26C

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	1.95	20	95.7	0.063	29.1	5.1	57577	11190			48

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	1.95	2.02	95.7		0.497		3.9	1083

Refinement

Statistics
Diffraction ID	Structure Solution Method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION		2	20	10368	9352	1016		0.2193	0.2516	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]

RMS Deviations
Key	Refinement Restraint Deviation
torsion angles (orthonormal)	36.7
torsion angles (staggered)	19.6
B-factors (side chain angle)	5.95
B-factors (main chain angle)	5.38
B-factors (side chain bond)	4.52
B-factors (main chain bond)	4
torsion angles (planar)	3.4
chiral volumes	0.099
p_angle_d	0.025
planar groups (peptides)	0.0154

RMS Deviations
Key	Refinement Restraint Deviation
torsion angles (orthonormal)	36.7
torsion angles (staggered)	19.6
B-factors (side chain angle)	5.95
B-factors (main chain angle)	5.38
B-factors (side chain bond)	4.52
B-factors (main chain bond)	4
torsion angles (planar)	3.4
chiral volumes	0.099
p_angle_d	0.025
planar groups (peptides)	0.0154
p_bond_d	0.007
planar groups (aromatics)	0.0053

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1081
Nucleic Acid Atoms
Solvent Atoms	41
Heterogen Atoms

Software

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

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.