3HK1

Identification and Characterization of a Small Molecule Inhibitor of Fatty Acid Binding Proteins

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	291	2.5 M sodium/potassium phosphate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K

Crystal Properties
Matthews coefficient	Solvent content
3.09	60.25

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 77.017	α = 90
b = 94.113	β = 90
c = 49.662	γ = 90

Symmetry
Space Group	C 2 2 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	125	IMAGE PLATE	RIGAKU RAXIS IV	Mirrors	2008-09-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.7	24.77	99.8	0.035	49.1	6.8	20158	20158

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.7	1.73	98.4		0.277	6.5	6.5	969

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	1LIB	1.7	24.77	19117	19117	1028	99.77	0.176	0.175	0.195	RANDOM	20.148

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]
			0.01		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.987
r_dihedral_angle_4_deg	16.182
r_dihedral_angle_3_deg	12.616
r_dihedral_angle_1_deg	6.186
r_scangle_it	4.038
r_scbond_it	2.359
r_angle_refined_deg	1.855
r_mcangle_it	1.441
r_mcbond_it	1.354
r_symmetry_hbond_refined	0.385

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.987
r_dihedral_angle_4_deg	16.182
r_dihedral_angle_3_deg	12.616
r_dihedral_angle_1_deg	6.186
r_scangle_it	4.038
r_scbond_it	2.359
r_angle_refined_deg	1.855
r_mcangle_it	1.441
r_mcbond_it	1.354
r_symmetry_hbond_refined	0.385
r_nbtor_refined	0.301
r_nbd_refined	0.191
r_xyhbond_nbd_refined	0.143
r_symmetry_vdw_refined	0.14
r_chiral_restr	0.088
r_bond_refined_d	0.011
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1022
Nucleic Acid Atoms
Solvent Atoms	225
Heterogen Atoms	22

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
CrystalClear	data collection
HKL-2000	data reduction
HKL-2000	data scaling
MOLREP	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.