7FZ8

Crystal Structure of human FABP4 in complex with thieno[2,3-d]pyrimidine-2,4-diamine

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	32.442, 53.962, 75.152
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.830 - 1.220
R-factor	0.1444
Rwork	0.142
R-free	0.18090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.011
RMSD bond angle	1.634
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]	43.830	43.830	1.250
High resolution limit [Å]	1.220	5.460	1.220
Rmerge	0.053	0.025	0.509
Rmeas	0.057	0.027	0.575
Total number of observations	258380
Number of reflections	40106	530	2906
<I/σ(I)>	15.8	51.35	2.4
Completeness [%]	99.9	99.6	98.8
Redundancy	6.46	5.6	4.525
CC(1/2)	0.999	0.999	0.828

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