7G03

Crystal Structure of human FABP4 in complex with 6-fluoro-1,3-benzothiazol-2-amine

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	2011-10-10
Detector	PSI PILATUS 6M
Wavelength(s)	0.700000
Spacegroup name	P 21 21 21
Unit cell lengths	32.543, 53.831, 75.039
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.530 - 1.270
R-factor	0.1502
Rwork	0.148
R-free	0.18530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.012
RMSD bond angle	1.674
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]	37.520	37.530	1.300
High resolution limit [Å]	1.270	5.680	1.270
Rmerge	0.047	0.019	0.483
Rmeas	0.050	0.021	0.555
Total number of observations	224580
Number of reflections	35362	477	2182
<I/σ(I)>	18.27	58.78	2.4
Completeness [%]	98.1	98.8	83.7
Redundancy	6.28	5.491	3.982
CC(1/2)	0.999	1.000	0.824

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