4ZG6

Structural basis for inhibition of human autotaxin by four novel compounds

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-10
Detector	RAYONIX MX-225
Wavelength(s)	1.00
Spacegroup name	P 1
Unit cell lengths	63.616, 70.488, 107.374
Unit cell angles	104.65, 99.27, 99.86

Refinement procedure

Resolution	34.690 - 1.800
R-factor	0.22259
Rwork	0.220
R-free	0.26500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nko
RMSD bond length	0.011
RMSD bond angle	1.508
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.057	0.031	0.664
Total number of observations	303694
Number of reflections	154081
<I/σ(I)>	7.3
Completeness [%]	96.2	94.9	96
Redundancy	2	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	20% PEG 3350, 0.4 M NaSCN