Experiment: 2PR2

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION	9	291	Cocrystallization with Inh-NADP at 4.8 mM 20 25% of 2-methyl-2,4-pentanediol, 100 mM Bicine pH 9.0., Vapour diffusion under oil, temperature 291K, VAPOR DIFFUSION

Crystal Properties
Matthews coefficient	Solvent content
3.46	64.42

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 99.128	α = 90
b = 99.128	β = 90
c = 139.274	γ = 120

Symmetry
Space Group	P 62 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	193	IMAGE PLATE	RIGAKU RAXIS IV++		2005-12-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU300	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.5	41	99.8	0.053	0.055	36.7	11.6	14562	14562			51.9

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.5	2.64	100		0.337	0.353	7.5	7.5	2077

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1ENY	2.5	41	14552	14552	731	99.69	0.185	0.185	0.184	0.217	RANDOM	37.888

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]
0.18	0.09		0.18		-0.27

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.234
r_dihedral_angle_4_deg	22.078
r_dihedral_angle_3_deg	19.609
r_dihedral_angle_1_deg	6.247
r_scangle_it	2.89
r_scbond_it	1.793
r_angle_refined_deg	1.685
r_mcangle_it	0.984
r_mcbond_it	0.583
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.234
r_dihedral_angle_4_deg	22.078
r_dihedral_angle_3_deg	19.609
r_dihedral_angle_1_deg	6.247
r_scangle_it	2.89
r_scbond_it	1.793
r_angle_refined_deg	1.685
r_mcangle_it	0.984
r_mcbond_it	0.583
r_nbtor_refined	0.306
r_nbd_refined	0.222
r_symmetry_vdw_refined	0.21
r_chiral_restr	0.137
r_xyhbond_nbd_refined	0.11
r_symmetry_hbond_refined	0.106
r_bond_refined_d	0.012
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1989
Nucleic Acid Atoms
Solvent Atoms	42
Heterogen Atoms	56

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
MOSFLM	data reduction
SCALA	data scaling
AMoRE	phasing

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 R01GM133198.