5D45

Crystal Structure of FABP4 in complex with 3-(5-cyclopropyl-2,3-diphenyl-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	2011-07-06
Detector	ADSC QUANTUM 210
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	32.390, 54.160, 74.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.830 - 1.650
R-factor	0.1892
Rwork	0.188
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2hnx
RMSD bond length	0.021
RMSD bond angle	2.200
Data scaling software	XSCALE
Phasing software	MOLREP (10.2.35)
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]	1.650	10.000	1.650
Rmerge	0.045	0.026	0.266
Rmeas	0.048	0.029	0.287
Total number of observations	111887
Number of reflections	16156	85	3654
<I/σ(I)>	28.34	59.74	7.24
Completeness [%]	99.5	89.5	100
Redundancy	18.78

Crystallization Conditions

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