7G01

Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-piperidin-1-ylquinoline-3-carboxylic 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	2010-12-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.800000
Spacegroup name	P 43 21 2
Unit cell lengths	62.444, 62.444, 74.999
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.150 - 1.170
R-factor	0.1546
Rwork	0.154
R-free	0.17140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.026
RMSD bond angle	2.405
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]	44.150	44.150	1.200
High resolution limit [Å]	1.170	5.230	1.170
Rmerge	0.038	0.018	1.130
Rmeas	0.040	0.019	1.210
Total number of observations	629706
Number of reflections	50559	686	3550
<I/σ(I)>	26.83	82.64	1.65
Completeness [%]	99.7	99.6	96.3
Redundancy	12.455	10.942	7.847
CC(1/2)	1.000	1.000	0.567

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