Experiment: 2PR8

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	0,1 M Hepes pH7.5 1.5 M lithium sulfate 3 % isopropanol, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.63	53.15

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 71.62	α = 90
b = 85.37	β = 90
c = 150.41	γ = 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	77	CCD	ADSC QUANTUM 210		2005-09-26	M	SINGLE WAVELENGTH
2	1	x-ray	77	CCD	ADSC QUANTUM 315		2006-02-27	M	MAD
3	1	x-ray	77	CCD	ADSC QUANTUM 315		2006-02-27	M	MAD
4	1	x-ray	77	CCD	ADSC QUANTUM 315		2006-02-27	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-1	0.9340	ESRF	ID14-1
2	SYNCHROTRON	ESRF BEAMLINE BM30A	0.9794	ESRF	BM30A
3	SYNCHROTRON	ESRF BEAMLINE BM30A	0.9792	ESRF	BM30A
4	SYNCHROTRON	ESRF BEAMLINE BM30A	0.9310	ESRF	BM30A

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
1,2,3,4	2.1	37.1	98.2	0.045	20.42	3.7	26857	26857		-3	28.49

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)
	2.1	2.23	97.3		0.19	7.3		4253

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.1	37.1	26857	26857	2670	100	0.197	0.201	0.196	0.252	RANDOM	30.352

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]
0.96			0.06		-1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.73
r_dihedral_angle_4_deg	22.805
r_dihedral_angle_3_deg	17.443
r_dihedral_angle_1_deg	6.369
r_scangle_it	4.342
r_scbond_it	2.741
r_mcangle_it	1.985
r_angle_refined_deg	1.687
r_mcbond_it	1.19
r_nbtor_refined	0.316

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.73
r_dihedral_angle_4_deg	22.805
r_dihedral_angle_3_deg	17.443
r_dihedral_angle_1_deg	6.369
r_scangle_it	4.342
r_scbond_it	2.741
r_mcangle_it	1.985
r_angle_refined_deg	1.687
r_mcbond_it	1.19
r_nbtor_refined	0.316
r_nbd_refined	0.24
r_symmetry_vdw_refined	0.236
r_symmetry_hbond_refined	0.185
r_xyhbond_nbd_refined	0.168
r_chiral_restr	0.117
r_bond_refined_d	0.016
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2701
Nucleic Acid Atoms
Solvent Atoms	204
Heterogen Atoms	30

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
SHARP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
XDS	data reduction

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.