1VJO

Crystal structure of Alanine--glyoxylate aminotransferase (ALR1004) from Nostoc sp. at 1.70 A resolution

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP		293	0.06M HEPES, 0.04M HEPES_Na, 12% PEG MME 5000, 0.2M NP_Calcium Chloride , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.06	39.95

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 79.258	�� = 90
b = 101.057	�� = 90
c = 97.252	�� = 90

Symmetry
Space Group	C 2 2 21

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	MARRESEARCH	bent conical Si-mirror (Rh coating)	2003-10-29	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C		APS	14-BM-C

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.7	31.18	99.2	0.093	11.8	5.4		42759			26.42

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.74	100		0.722	2	5	3161

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	SAD	THROUGHOUT	1.7	31.18	37725	2043	91.97	0.15383	0.15135	0.20182	RANDOM	23.148

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]
0.07			-0.01		-0.06

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.776
r_dihedral_angle_4_deg	16.602
r_dihedral_angle_3_deg	13.278
r_dihedral_angle_1_deg	5.726
r_scangle_it	3.76
r_scbond_it	2.606
r_angle_refined_deg	1.591
r_mcangle_it	1.294
r_mcbond_it	1.077
r_symmetry_hbond_refined	0.251

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.776
r_dihedral_angle_4_deg	16.602
r_dihedral_angle_3_deg	13.278
r_dihedral_angle_1_deg	5.726
r_scangle_it	3.76
r_scbond_it	2.606
r_angle_refined_deg	1.591
r_mcangle_it	1.294
r_mcbond_it	1.077
r_symmetry_hbond_refined	0.251
r_symmetry_vdw_refined	0.206
r_nbd_refined	0.201
r_xyhbond_nbd_refined	0.184
r_chiral_restr	0.113
r_bond_refined_d	0.018
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2904
Nucleic Acid Atoms
Solvent Atoms	423
Heterogen Atoms	16

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALA	data scaling
SHELXD	phasing
REFMAC	refinement
CCP4	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.