Experiment: 2I53

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Ammonium sulfate, PEG 400, HEPES, PH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.36	40.7

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 40.766	α = 90
b = 69.186	β = 93.3
c = 50.504	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	100	CCD	ADSC QUANTUM 315	MONOCHROMATOR	2005-04-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	0.97930	NSLS	X29A

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	1.5	25	99.9	0.071	32.28	10.6	46197	46197

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)
	1.5	1.54	99.3		0.217	6.5	5.1

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	MIRAS	THROUGHOUT	1.5	23.69	42446	2338	99.9	0.185	0.183	0.218	RANDOM	28.52

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]

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.754
r_dihedral_angle_4_deg	13.491
r_dihedral_angle_3_deg	13.276
r_scangle_it	8.346
r_scbond_it	5.678
r_dihedral_angle_1_deg	5.512
r_mcangle_it	4.033
r_mcbond_it	2.884
r_angle_refined_deg	1.982
r_nbtor_refined	0.325

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.754
r_dihedral_angle_4_deg	13.491
r_dihedral_angle_3_deg	13.276
r_scangle_it	8.346
r_scbond_it	5.678
r_dihedral_angle_1_deg	5.512
r_mcangle_it	4.033
r_mcbond_it	2.884
r_angle_refined_deg	1.982
r_nbtor_refined	0.325
r_symmetry_vdw_refined	0.29
r_nbd_refined	0.283
r_symmetry_hbond_refined	0.273
r_xyhbond_nbd_refined	0.259
r_chiral_restr	0.129
r_bond_refined_d	0.022
r_gen_planes_refined	0.01

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2109
Nucleic Acid Atoms
Solvent Atoms	228
Heterogen Atoms

Software

Software
Software Name	Purpose
SOLVE	phasing
REFMAC	refinement
ADSC	data collection
DENZO	data reduction
SCALEPACK	data scaling

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.