Experiment: 3F9E

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M MES pH 6.0, 10% PEG 6000, 1mM DTT, 5% DMSO, vapor diffusion, hanging drop, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.13	42.28

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 34.27	α = 90
b = 65.979	β = 90
c = 128.189	γ = 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	IMAGE PLATE	RIGAKU RAXIS IV++		2008-03-01	M	SINGLE WAVELENGTH

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

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	2.5	15	98.7	0.135		3.61		10488

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)
	2.5	2.59	99.9		0.378	2	3.79	1036

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		THROUGHOUT	2.5	14.86	10487	506	98.74	0.255	0.252	0.308	RANDOM	36.162

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]
-0.89			-2.79		3.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.881
r_dihedral_angle_3_deg	16.017
r_dihedral_angle_4_deg	9.415
r_dihedral_angle_1_deg	5.418
r_angle_refined_deg	0.933
r_scangle_it	0.642
r_mcangle_it	0.509
r_scbond_it	0.38
r_nbtor_refined	0.3
r_mcbond_it	0.284

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.881
r_dihedral_angle_3_deg	16.017
r_dihedral_angle_4_deg	9.415
r_dihedral_angle_1_deg	5.418
r_angle_refined_deg	0.933
r_scangle_it	0.642
r_mcangle_it	0.509
r_scbond_it	0.38
r_nbtor_refined	0.3
r_mcbond_it	0.284
r_nbd_refined	0.176
r_symmetry_hbond_refined	0.118
r_symmetry_vdw_refined	0.114
r_xyhbond_nbd_refined	0.11
r_chiral_restr	0.064
r_bond_refined_d	0.006
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2309
Nucleic Acid Atoms
Solvent Atoms	54
Heterogen Atoms

Software

Software
Software Name	Purpose
d*TREK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction

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.