1EKS

ASP128ALA VARIANT OF MOAC PROTEIN FROM E. COLI

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	Ammonium Phosphate, Sodium-Potassium Tartrate, Citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 22K

Crystal Properties
Matthews coefficient	Solvent content
2.22	44.67

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 92.128	�� = 90
b = 92.128	�� = 90
c = 63.289	�� = 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		1998-07-23	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	2.48	20	0.971	0.071	13	3.4	19808	5826			50.7

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	2.48	2.59	98.6		0.516		2.6

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		2.5	20	5665	5098	567		0.2171	0.2759	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)	26.1
torsion angles (staggered)	21.4
B-factors (side chain angle)	5.4
B-factors (main chain angle)	4.84
B-factors (side chain bond)	3.32
torsion angles (planar)	3.3
B-factors (main chain bond)	3
chiral volumes	0.109
p_angle_d	0.03
planar groups (peptides)	0.016

RMS Deviations
Key	Refinement Restraint Deviation
torsion angles (orthonormal)	26.1
torsion angles (staggered)	21.4
B-factors (side chain angle)	5.4
B-factors (main chain angle)	4.84
B-factors (side chain bond)	3.32
torsion angles (planar)	3.3
B-factors (main chain bond)	3
chiral volumes	0.109
p_angle_d	0.03
planar groups (peptides)	0.016
p_bond_d	0.008
planar groups (aromatics)	0.0067

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1063
Nucleic Acid Atoms
Solvent Atoms	4
Heterogen Atoms	10

Software

Software
Software Name	Purpose
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.