Experiment: 3D50

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	298	PEG8000, Tris, pH 7, 2.5% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.18	43.65

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 68.842	�� = 90
b = 109.964	�� = 90
c = 138.058	�� = 90

Symmetry
Space Group	P 21 21 21

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	BRUKER SMART 6000		2007-01-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	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	1.79	20	98.5	0.061	14.5	4.2	99421	97944

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	1.79	1.83	83.7		0.378	2.6	2	4783

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	MOLECULAR REPLACEMENT	THROUGHOUT	1.79	10.82	99067	97361	1474	98.55	0.156	0.156	0.187	RANDOM	16.044

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]
0.03					-0.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.426
r_dihedral_angle_4_deg	18.328
r_dihedral_angle_3_deg	13.595
r_dihedral_angle_1_deg	6.421
r_scangle_it	4.793
r_scbond_it	3.174
r_mcangle_it	2.024
r_angle_refined_deg	1.914
r_mcbond_it	1.253
r_nbtor_refined	0.312

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.426
r_dihedral_angle_4_deg	18.328
r_dihedral_angle_3_deg	13.595
r_dihedral_angle_1_deg	6.421
r_scangle_it	4.793
r_scbond_it	3.174
r_mcangle_it	2.024
r_angle_refined_deg	1.914
r_mcbond_it	1.253
r_nbtor_refined	0.312
r_symmetry_vdw_refined	0.252
r_nbd_refined	0.214
r_chiral_restr	0.195
r_symmetry_hbond_refined	0.165
r_xyhbond_nbd_refined	0.161
r_bond_refined_d	0.023
r_gen_planes_refined	0.015

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8192
Nucleic Acid Atoms
Solvent Atoms	1170
Heterogen Atoms	43

Software

Software
Software Name	Purpose
REFMAC	refinement
CNS	refinement
SAINT	data scaling
PDB_EXTRACT	data extraction
PROTEUM PLUS	data collection
SAINT	data reduction
SADABS	data scaling
CNS	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 R01GM157729.