7G0B

Crystal Structure of human FABP5 in complex with 7-bromo-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1-benzazepine-4-carboxylic acid, i.e. SMILES [C@@H]1([C@@H](CCN(c2c1cc(cc2)Br)C)C(=O)O)c1ccccc1 with IC50=2.3 microM

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	2010-12-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.800000
Spacegroup name	P 43 21 2
Unit cell lengths	62.328, 62.328, 74.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.840 - 1.470
R-factor	0.1931
Rwork	0.192
R-free	0.21920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.023
RMSD bond angle	2.066
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.840	47.840	1.510
High resolution limit [Å]	1.470	6.570	1.470
Rmerge	0.050	0.027	2.335
Rmeas	0.052	0.028	2.428
Total number of observations	326562
Number of reflections	25705	360	1838
<I/σ(I)>	23.7	62.84	1.17
Completeness [%]	99.9	98.4	100
Redundancy	12.704	9.433	13.383
CC(1/2)	1.000	1.000	0.478

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