Experiment: 3HBL

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	20% PEG 3350, 0.2M ammonium tartrate, pH 7.5, vapor diffusion, sitting drop, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.86	57.04

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 96.532	α = 90
b = 257.154	β = 114.35
c = 130.318	γ = 90

Symmetry
Space Group	P 1 21 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	r		2008-04-19		SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4C	0.981	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	2.7	30	86.6	0.087	10.833	3		135160

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)
	2.7	2.8	77.5		0.437		3.1	12058

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	2.71	29.95	135012	6799	86.19	0.23	0.228	0.279	RANDOM	70.362

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]
0.67		1.36	-1.21		1.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.739
r_dihedral_angle_3_deg	18.147
r_dihedral_angle_4_deg	17.619
r_dihedral_angle_1_deg	5.195
r_scangle_it	1.145
r_angle_refined_deg	1.087
r_scbond_it	0.687
r_mcangle_it	0.522
r_nbtor_refined	0.305
r_mcbond_it	0.291

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.739
r_dihedral_angle_3_deg	18.147
r_dihedral_angle_4_deg	17.619
r_dihedral_angle_1_deg	5.195
r_scangle_it	1.145
r_angle_refined_deg	1.087
r_scbond_it	0.687
r_mcangle_it	0.522
r_nbtor_refined	0.305
r_mcbond_it	0.291
r_nbd_refined	0.201
r_symmetry_hbond_refined	0.187
r_symmetry_vdw_refined	0.186
r_xyhbond_nbd_refined	0.137
r_chiral_restr	0.074
r_bond_refined_d	0.007
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	34236
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms	91

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
COMO	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.