7FWK

Crystal Structure of human FABP4 in complex with 1-[(2-chlorophenyl)methyl]pyrrole-2-carboxamide

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	2012-02-05
Detector	PSI PILATUS 6M
Wavelength(s)	0.700030
Spacegroup name	P 21 21 21
Unit cell lengths	32.541, 53.831, 75.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.850 - 0.950
R-factor	0.1489
Rwork	0.147
R-free	0.17570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.024
RMSD bond angle	2.214
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.840	30.850	0.970
High resolution limit [Å]	0.950	4.250	0.950
Rmerge	0.046	0.024	1.492
Rmeas	0.052	0.027	1.621
Total number of observations	547353
Number of reflections	84124	1088	6139
<I/σ(I)>	14.75	59.34	1.18
Completeness [%]	99.9	99.5	99.9
Redundancy	6.53	6.158	6.51
CC(1/2)	0.999	0.999	0.530

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