7FXV

Crystal Structure of human FABP4 in complex with 6-[(4-methoxyphenyl)methyl]-2H-1,2,4-triazine-3,5-dithione

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	2011-12-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 21 21 21
Unit cell lengths	32.532, 53.809, 74.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.710 - 0.880
R-factor	0.1424
Rwork	0.141
R-free	0.16580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.351
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]	43.710	43.710	0.900
High resolution limit [Å]	0.890	3.940	0.880
Rmerge	0.039	0.023	1.504
Rmeas	0.042	0.025	1.631
Total number of observations	679894
Number of reflections	100128	1328	7278
<I/σ(I)>	16.8	68.25	1.19
Completeness [%]	98.6	98.8	94.8
Redundancy	6.48	6.232	6.498
CC(1/2)	1.000	0.999	0.512

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