3JX8

Crystal structure of Putative lipid binding protein (YP_001304415.1) from Parabacteroides distasonis ATCC 8503 at 2.16 A resolution

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	277	2.30M ammonium sulfate, 0.1M Bicine pH 8.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP	8.29	277	2.50M ammonium sulfate, 0.1M Bicine pH 8.29, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 201.88	α = 90
b = 201.88	β = 90
c = 202.84	γ = 90

Symmetry
Space Group	P 41 21 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	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2009-07-08	M	SINGLE WAVELENGTH
2	2	x-ray	100	CCD	MARMOSAIC 325 mm CCD	Flat mirror (vertical focusing)	2009-07-08	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.97886	SSRL	BL11-1
2	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.97886,0.91837	SSRL	BL11-1

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
1,2	2.16	49.207	96.7	0.093	8.91	3.76		217900		-3	37.203

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	2.16	2.31	91.5		0.709	2.02

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	2.16	49.207	217881	10941	97.61	0.189	0.187	0.21	RANDOM	30.091

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]
0.19			0.19		-0.38

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.999
r_dihedral_angle_3_deg	11.592
r_dihedral_angle_4_deg	10.796
r_dihedral_angle_1_deg	6.759
r_scangle_it	4.9
r_scbond_it	2.974
r_angle_refined_deg	1.598
r_mcangle_it	1.455
r_angle_other_deg	0.911
r_mcbond_it	0.697

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	41.999
r_dihedral_angle_3_deg	11.592
r_dihedral_angle_4_deg	10.796
r_dihedral_angle_1_deg	6.759
r_scangle_it	4.9
r_scbond_it	2.974
r_angle_refined_deg	1.598
r_mcangle_it	1.455
r_angle_other_deg	0.911
r_mcbond_it	0.697
r_mcbond_other	0.181
r_chiral_restr	0.093
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11166
Nucleic Acid Atoms
Solvent Atoms	1727
Heterogen Atoms	221

Software

Software
Software Name	Purpose
REFMAC	refinement
PHENIX	refinement
SHELX	phasing
MolProbity	model building
XSCALE	data scaling
PDB_EXTRACT	data extraction
XDS	data reduction
autoSHARP	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.