1NHX

PEPCK COMPLEX WITH A GTP-COMPETITIVE INHIBITOR

X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.79

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 45.383	α = 89.71
b = 61.452	β = 70.24
c = 62.265	γ = 72.56

Symmetry
Space Group	P 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	MARRESEARCH		1999-05-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU	1.5418

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	2.1	25	91.3	0.041	23.5	2.2	32199	32199

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)
	2.1	2.17	84		0.083		2

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	RIGID-BODY REFINEMENT	THROUGHOUT	2.1	50	32191	32191	1616	91.52	0.17532	0.17304	0.21718	RANDOM	15.816

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]
-0.41	0.03	-0.3	0.62	-0.29	-0.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.095
r_scangle_it	2.61
r_scbond_it	1.559
r_angle_refined_deg	1.131
r_mcangle_it	0.991
r_mcbond_it	0.519
r_nbd_refined	0.187
r_symmetry_vdw_refined	0.186
r_symmetry_hbond_refined	0.138
r_xyhbond_nbd_refined	0.113

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.095
r_scangle_it	2.61
r_scbond_it	1.559
r_angle_refined_deg	1.131
r_mcangle_it	0.991
r_mcbond_it	0.519
r_nbd_refined	0.187
r_symmetry_vdw_refined	0.186
r_symmetry_hbond_refined	0.138
r_xyhbond_nbd_refined	0.113
r_chiral_restr	0.077
r_bond_refined_d	0.01
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4735
Nucleic Acid Atoms
Solvent Atoms	292
Heterogen Atoms	54

Software

Software
Software Name	Purpose
REFMAC	refinement
SCALEPACK	data scaling

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.