7G1Q

Crystal Structure of human FABP5 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid

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	2011-01-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 43 21 2
Unit cell lengths	62.724, 62.724, 75.485
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.350 - 1.240
R-factor	0.1717
Rwork	0.170
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.116
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.350	44.350	1.270
High resolution limit [Å]	1.240	5.550	1.240
Rmerge	0.087	0.058	1.956
Rmeas	0.090	0.060	2.083
Total number of observations	552062
Number of reflections	43255	591	3018
<I/σ(I)>	14.76	39.4	1.02
Completeness [%]	99.7	99.7	96.4
Redundancy	12.763	11.465	8.387
CC(1/2)	0.999	0.998	0.361

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