Experiment: 3BKN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	100mM HEPES pH 7.5, 10% (v/v) 2-propanol, 14% (w/v) PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 292K

Crystal Properties
Matthews coefficient	Solvent content
2.85	56.77

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 181.523	α = 90
b = 151.52	β = 128.08
c = 116.715	γ = 90

Symmetry
Space Group	C 1 2 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	IMAGE PLATE	MARRESEARCH	Si(111) monochromator	2007-09-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.905	ESRF	BM14

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.72	30	99.4	0.11	0.11	10	2.7	65786	65786			43.7

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.72	2.76	99.8		0.528	0.528	2.3	2.7	3302

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1sof	2.72	29.64	63129	63129	2649	98.78	0.18144	0.18144	0.17947	0.22828	RANDOM	46.756

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]
0.35		-0.71	-0.24		-0.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.277
r_dihedral_angle_4_deg	22.701
r_dihedral_angle_3_deg	18.814
r_dihedral_angle_1_deg	4.646
r_scangle_it	3.03
r_scbond_it	1.752
r_angle_refined_deg	1.715
r_mcangle_it	1.695
r_mcbond_it	1.028
r_nbtor_refined	0.313

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.277
r_dihedral_angle_4_deg	22.701
r_dihedral_angle_3_deg	18.814
r_dihedral_angle_1_deg	4.646
r_scangle_it	3.03
r_scbond_it	1.752
r_angle_refined_deg	1.715
r_mcangle_it	1.695
r_mcbond_it	1.028
r_nbtor_refined	0.313
r_nbd_refined	0.228
r_symmetry_vdw_refined	0.226
r_symmetry_hbond_refined	0.21
r_xyhbond_nbd_refined	0.151
r_metal_ion_refined	0.121
r_chiral_restr	0.115
r_bond_refined_d	0.017
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	15564
Nucleic Acid Atoms
Solvent Atoms	41
Heterogen Atoms	367

Software

Software
Software Name	Purpose
REFMAC	refinement
MAR345dtb	data collection
DENZO	data reduction
SCALEPACK	data scaling
MOLREP	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.