3Q6L

Crystal Structure of Human Adipocyte Fatty Acid Binding Protein (FABP4) at 1.4 Ang. Resolution

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.4	298	Sodium phosphate monobasic monohydrate/Potassium phosphate dibasic 2.2 - 2.6M, pH 7 - 7.4, Protein concentration 17mg/ml., VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.96	37.27

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 32.647	α = 90
b = 54.004	β = 90
c = 75.237	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	73	CCD	ADSC QUANTUM 210		2010-11-24	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.1	0.9774	ALS	5.0.1

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.4	54.1	94.5	0.084	0.079	14.3	7.5	25377	25377	2	2	14.28

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.4	1.48	94.5		0.75	0.649	2.1	3.6	9783

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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	3HK1	1.4	43.87	26948	25287	1282	93.92	0.19158	0.18974	0.22728	RANDOM	16.579

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]
0.46			0.19		-0.66

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.271
r_dihedral_angle_4_deg	21.349
r_dihedral_angle_3_deg	13.399
r_dihedral_angle_1_deg	5.521
r_scangle_it	5.077
r_scbond_it	3.131
r_mcangle_it	2.088
r_rigid_bond_restr	1.319
r_angle_refined_deg	1.251
r_mcbond_it	1.139

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.271
r_dihedral_angle_4_deg	21.349
r_dihedral_angle_3_deg	13.399
r_dihedral_angle_1_deg	5.521
r_scangle_it	5.077
r_scbond_it	3.131
r_mcangle_it	2.088
r_rigid_bond_restr	1.319
r_angle_refined_deg	1.251
r_mcbond_it	1.139
r_chiral_restr	0.083
r_bond_refined_d	0.0088
r_gen_planes_refined	0.004

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1022
Nucleic Acid Atoms
Solvent Atoms	145
Heterogen Atoms

Software

Software
Software Name	Purpose
ADSC	data collection
MOLREP	phasing
REFMAC	refinement
MOSFLM	data reduction
SCALA	data scaling

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.