7FZT

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2S)-2-[(3,4-dichlorobenzoyl)amino]cyclohexane-1-carboxylic acid, i.e. SMILES C1CC[C@@H]([C@@H](C1)C(=O)O)NC(=O)c1cc(c(cc1)Cl)Cl with IC50=15.8182 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	2011-12-01
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	32.020, 52.967, 72.208
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.710 - 1.400
R-factor	0.2173
Rwork	0.215
R-free	0.26520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.023
RMSD bond angle	2.454
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]	42.710	42.710	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.114	0.045	1.715
Rmeas	0.125	0.050	1.865
Total number of observations	154152
Number of reflections	24916	341	1804
<I/σ(I)>	9.81	27.47	1.36
Completeness [%]	99.8	98.6	99.9
Redundancy	6.187	5.519	6.493
CC(1/2)	0.997	0.997	0.497

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