5D48

Crystal Structure of FABP4 in complex with 3-{5-cyclopropyl-3-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-(propan-2-yloxy) phenyl]-1H-indol-1-yl}propanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-26
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	32.080, 53.730, 74.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.630 - 1.810
R-factor	0.187
Rwork	0.184
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hnx
RMSD bond length	0.019
RMSD bond angle	2.530
Data scaling software	XSCALE
Phasing software	MOLREP (11.0.02)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.950
High resolution limit [Å]	1.810	10.000	1.810
Rmerge	0.066	0.055	0.244
Rmeas	0.072	0.062	0.263
Total number of observations	85078
Number of reflections	12310	90	2415
<I/σ(I)>	18.92	28.64	7.92
Completeness [%]	99.8	95.7	99.9
Redundancy	18.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	2.4 M NaH2PO4/K2HPO4