Experiment: 3BBT

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	293	4.3 M NaCl, 0.1 M Hepes, pH 7.0, 2% trifluoroethanol, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.76	70.98

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 102.682	α = 90
b = 102.682	β = 90
c = 185.124	γ = 120

Symmetry
Space Group	P 61

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray		IMAGE PLATE	MAR scanner 345 mm plate		2007-08-25	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4C	0.97893	NSLS	X4C

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	2.8	30	99.9	0.062	14.8	4.8		27122

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	2.8	2.9	99.6		0.514		4.5	2710

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	MOLECULAR REPLACEMENT	THROUGHOUT	2.8	29.64	27083	1381	99.91	0.253	0.251	0.289	RANDOM	27.178

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]
-1.28	-0.64		-1.28		1.91

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.733
r_dihedral_angle_3_deg	15.258
r_dihedral_angle_4_deg	10.39
r_dihedral_angle_1_deg	7.169
r_angle_refined_deg	1.349
r_scangle_it	0.582
r_scbond_it	0.36
r_mcangle_it	0.319
r_nbtor_refined	0.296
r_mcbond_it	0.185

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.733
r_dihedral_angle_3_deg	15.258
r_dihedral_angle_4_deg	10.39
r_dihedral_angle_1_deg	7.169
r_angle_refined_deg	1.349
r_scangle_it	0.582
r_scbond_it	0.36
r_mcangle_it	0.319
r_nbtor_refined	0.296
r_mcbond_it	0.185
r_nbd_refined	0.172
r_xyhbond_nbd_refined	0.118
r_symmetry_hbond_refined	0.113
r_symmetry_vdw_refined	0.1
r_chiral_restr	0.081
r_bond_refined_d	0.015
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4292
Nucleic Acid Atoms
Solvent Atoms	84
Heterogen Atoms	55

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
PHASER	phasing
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.