5D47

Crystal Structure of FABP4 in complex with 3-[5-cyclopropyl-3-(3-methoxypyridin-4-yl)-2-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	2011-11-16
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	32.300, 53.830, 74.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.700 - 1.700
R-factor	0.1786
Rwork	0.177
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hnx
RMSD bond length	0.023
RMSD bond angle	2.302
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		1.800
High resolution limit [Å]	1.700	10.000	1.700
Rmerge	0.045	0.024	0.262
Rmeas	0.049	0.026	0.282
Total number of observations	104930
Number of reflections	14733	87	2248
<I/σ(I)>	29.23	60.04	7.64
Completeness [%]	98.5	91.6	97.7
Redundancy	17.7

Crystallization Conditions

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