2D3A

Crystal Structure of the Maize Glutamine Synthetase complexed with ADP and Methionine sulfoximine Phosphate

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	9% PEG8000, 5% MPD, 100MM Tris-HCl, 10MM MnCl2, 1MM ATP, 1MM L-Methionine sulfoximine , pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.7	53.4

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 95.795	α = 90
b = 191.041	β = 101.47
c = 118.103	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	95	CCD	ADSC QUANTUM 315		2004-04-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-5A	1.0	Photon Factory	BL-5A

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	2.63	50	87.1	0.064	15.82	3.1		107420			67.7

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)
	2.63	2.72	65.3		0.385	2.08	2.6

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	MIR	THROUGHOUT	2.63	26.13	101590	5400	86.85	0.18593	0.18412	0.2195	RANDOM	66.219

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]
		0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.152
r_dihedral_angle_3_deg	19.35
r_dihedral_angle_4_deg	18.573
r_dihedral_angle_1_deg	6.556
r_scangle_it	2.928
r_scbond_it	1.693
r_angle_refined_deg	1.669
r_mcangle_it	1.306
r_mcbond_it	0.731
r_symmetry_vdw_refined	0.422

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.152
r_dihedral_angle_3_deg	19.35
r_dihedral_angle_4_deg	18.573
r_dihedral_angle_1_deg	6.556
r_scangle_it	2.928
r_scbond_it	1.693
r_angle_refined_deg	1.669
r_mcangle_it	1.306
r_mcbond_it	0.731
r_symmetry_vdw_refined	0.422
r_nbtor_refined	0.32
r_nbd_refined	0.232
r_symmetry_hbond_refined	0.214
r_xyhbond_nbd_refined	0.172
r_chiral_restr	0.113
r_bond_refined_d	0.016
r_metal_ion_refined	0.011
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	27450
Nucleic Acid Atoms
Solvent Atoms	721
Heterogen Atoms	450

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data reduction
SCALEPACK	data scaling
SOLVE	phasing

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.