Experiment: 3BK6

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	20% MPD, 0.2M ammonium sulfate, 0.1M HEPES-NaOH, 6% 1,5-diaminopentane-HCl, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K

Crystal Properties
Matthews coefficient	Solvent content
4.27	71.19

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 142.553	α = 90
b = 137.15	β = 107.61
c = 58.544	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	CCD	ADSC QUAMTUM 4r	mirror	2005-11-24	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	PHOTON FACTORY BEAMLINE BL-6A	0.9791, 0.9796, 0.9900, 1.0000	Photon Factory	BL-6A

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	3.2	50	99.9	0.058	33.5	3.8		17735			114.6

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)
	3.2	3.31	100		0.474	3.6

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	MAD	THROUGHOUT	3.2	19.97	15824	1792	99.71	0.20446	0.19774	0.26234	RANDOM	101.114

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	39.51
r_dihedral_angle_3_deg	24.547
r_dihedral_angle_4_deg	21.756
r_dihedral_angle_1_deg	7.732
r_scangle_it	7.173
r_mcangle_it	5.889
r_scbond_it	4.393
r_mcbond_it	3.836
r_angle_refined_deg	2.176
r_nbtor_refined	0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.51
r_dihedral_angle_3_deg	24.547
r_dihedral_angle_4_deg	21.756
r_dihedral_angle_1_deg	7.732
r_scangle_it	7.173
r_mcangle_it	5.889
r_scbond_it	4.393
r_mcbond_it	3.836
r_angle_refined_deg	2.176
r_nbtor_refined	0.33
r_symmetry_hbond_refined	0.286
r_nbd_refined	0.282
r_symmetry_vdw_refined	0.246
r_xyhbond_nbd_refined	0.151
r_chiral_restr	0.124
r_bond_refined_d	0.022
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3732
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
SHARP	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 R01GM133198.