7FW7

Crystal Structure of human FABP4 in complex with 2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C(=O)([C@H]1[C@@H](C(=O)O)CCCC1)Nc1cc(c(cc1)F)Cl with IC50=12.0427 microM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-08-28
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.478, 53.662, 75.241
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.690 - 1.060
R-factor	0.1573
Rwork	0.156
R-free	0.18740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.020
RMSD bond angle	2.122
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.690	43.690	1.090
High resolution limit [Å]	1.060	4.740	1.060
Rmerge	0.045	0.017	1.466
Rmeas	0.049	0.018	1.589
Total number of observations	396307
Number of reflections	60351	791	4376
<I/σ(I)>	15.71	81.91	1.34
Completeness [%]	99.6	99.4	99
Redundancy	6.58	5.958	6.653
CC(1/2)	1.000	1.000	0.552

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368