2RLC

Crystal Structure of the Conjugated Bile Acid Hydrolase from Clostridium perfringens in Complex with Reaction Products Glycine and Cholate

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	5.5	291	10 mM BisTris pH 5.5, 20 mM ammonium sulfate, 25% PEG 3350, 10 mM Na-Glycocholate, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.1

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 64.24	α = 90
b = 64.24	β = 90
c = 169.9	γ = 90

Symmetry
Space Group	P 42 2 2

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	MAR CCD 165 mm	MIRRORS	2007-07-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	BESSY BEAMLINE 14.1	0.91841	BESSY	14.1

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	1.8	20	99.8	0.064	18.34			62897		-3	23.237

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)
	1.8	1.9	100		0.31	5.1

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	SAD	THROUGHOUT	1.8	20	33907	1722	99.91	0.195	0.193	0.227	RANDOM	18.994

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]
0.17			0.17		-0.33

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.49
r_dihedral_angle_3_deg	12.06
r_dihedral_angle_4_deg	9.575
r_dihedral_angle_1_deg	5.317
r_scangle_it	1.132
r_angle_refined_deg	1.009
r_scbond_it	0.79
r_mcangle_it	0.742
r_mcbond_it	0.466
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.49
r_dihedral_angle_3_deg	12.06
r_dihedral_angle_4_deg	9.575
r_dihedral_angle_1_deg	5.317
r_scangle_it	1.132
r_angle_refined_deg	1.009
r_scbond_it	0.79
r_mcangle_it	0.742
r_mcbond_it	0.466
r_nbtor_refined	0.301
r_nbd_refined	0.173
r_symmetry_vdw_refined	0.142
r_symmetry_hbond_refined	0.096
r_xyhbond_nbd_refined	0.078
r_chiral_restr	0.068
r_bond_refined_d	0.006
r_gen_planes_refined	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2626
Nucleic Acid Atoms
Solvent Atoms	380
Heterogen Atoms	44

Software

Software
Software Name	Purpose
XSCALE	data scaling
SHARP	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
ADSC	data collection
XDS	data reduction

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.