8S1K

Crystal Structure of human FABP4 in complex with 2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1H-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline

This is a non-PDB format compatible entry.

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	2013-06-10
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	31.988, 53.400, 72.131
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.919 - 1.220
R-factor	0.1729
Rwork	0.171
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.009
RMSD bond angle	1.259
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_1391)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.920	42.919	1.250
High resolution limit [Å]	1.220	5.460	1.220
Rmerge	0.085	0.044	1.225
Rmeas	0.093	0.048	1.338
Total number of observations	223150
Number of reflections	36560	502	2451
<I/σ(I)>	9.02	21.16	1.21
Completeness [%]	97.1	98.4	89.3
Redundancy	6.104	5.793	6.084
CC(1/2)	0.998	0.998	0.545

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