7G0X

Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with isoquinolin-3-amine

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	2011-10-17
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 2 21 21
Unit cell lengths	31.835, 53.161, 72.060
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.030 - 1.480
R-factor	0.1727
Rwork	0.169
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.013
RMSD bond angle	1.635
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0119)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.030	36.030	1.520
High resolution limit [Å]	1.480	6.620	1.480
Rmerge	0.095	0.035	1.597
Rmeas	0.096	0.039	1.735
Total number of observations	131946
Number of reflections	21115	292	1541
<I/σ(I)>	9.49	33.44	1.26
Completeness [%]	100.0	99	99.9
Redundancy	6.39	5.373	6.515
CC(1/2)	0.999	0.999	0.495

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