7G0L

Crystal Structure of human FABP4 in complex with 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol

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	2011-11-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.000380
Spacegroup name	P 21 21 21
Unit cell lengths	32.627, 53.896, 74.939
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.480 - 1.180
R-factor	0.1435
Rwork	0.142
R-free	0.17220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.022
RMSD bond angle	2.236
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]	37.470	37.480	1.210
High resolution limit [Å]	1.180	5.280	1.180
Rmerge	0.047	0.031	0.633
Rmeas	0.046	0.034	0.701
Total number of observations	272999
Number of reflections	44272	586	3235
<I/σ(I)>	16.12	52.16	3.25
Completeness [%]	99.8	98.7	99.4
Redundancy	6.24	5.729	5.467
CC(1/2)	0.999	0.999	0.864

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