7G1P

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-chloro-5-fluoro-1H-benzimidazole

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	2011-10-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	32.158, 52.964, 72.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 1.280
R-factor	0.1796
Rwork	0.176
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.015
RMSD bond angle	1.839
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	42.720	1.310
High resolution limit [Å]	1.280	5.720	1.280
Rmerge	0.100	0.043	1.542
Rmeas	0.107	0.048	1.681
Total number of observations	199607
Number of reflections	32547	436	2338
<I/σ(I)>	10.14	34.71	1.47
Completeness [%]	99.7	98.4	99.3
Redundancy	6.04	5.603	6.329
CC(1/2)	0.998	0.997	0.450

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