4NNS

Crystal structure of FABP4 in complex with novel inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-30
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	32.490, 53.860, 75.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.811 - 1.530
R-factor	0.1882
Rwork	0.188
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.811		1.530
High resolution limit [Å]	1.440	4.310	1.440
Rmerge	0.041	0.022	0.255
Rmeas		0.025	0.289
Number of reflections	23356	856	3344
<I/σ(I)>	24.79	48.47	6.58
Completeness [%]	95.2	83.1	85.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.6M Na-citrate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K