Experiment: 1P9R

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	PEG 200,3-morpholinopropanesulfonate, ammonium acetate, AMP-PNP, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K

Crystal Properties
Matthews coefficient	Solvent content
2.73	54.99

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 103.611	α = 90
b = 103.611	β = 90
c = 166.261	γ = 120

Symmetry
Space Group	P 61 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	100	CCD	ADSC QUANTUM 210	KOHZU: Double crystal: Si(111)	2002-08-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.1	0.9748	ALS	8.2.1

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	2.5	60	100	0.102	18.6	12.7		18982			48.8

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)
	2.5	2.54	100		0.653	4.3	13.2	930

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAD	THROUGHOUT	NONE	2.5	50	18927	15262	808	84.9	0.21653	0.21397	0.26508	RANDOM	39.879

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]
0.76	0.38		0.76		-1.14

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.155
r_scangle_it	6.127
r_scbond_it	4.223
r_mcangle_it	3.125
r_mcbond_it	1.657
r_angle_refined_deg	1.374
r_symmetry_vdw_refined	0.231
r_nbd_refined	0.221
r_symmetry_hbond_refined	0.168
r_xyhbond_nbd_refined	0.164

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.155
r_scangle_it	6.127
r_scbond_it	4.223
r_mcangle_it	3.125
r_mcbond_it	1.657
r_angle_refined_deg	1.374
r_symmetry_vdw_refined	0.231
r_nbd_refined	0.221
r_symmetry_hbond_refined	0.168
r_xyhbond_nbd_refined	0.164
r_chiral_restr	0.09
r_bond_refined_d	0.011
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2932
Nucleic Acid Atoms
Solvent Atoms	111
Heterogen Atoms	2

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
ELVES	data reduction
CCP4	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.