5IJS

Crystal structure of autotaxin with orthovanadate bound as a trigonal bipyramidal intermediate analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2010-10-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9792
Spacegroup name	P 1
Unit cell lengths	53.750, 63.450, 70.550
Unit cell angles	99.33, 105.91, 99.51

Refinement procedure

Resolution	40.000 - 2.200
R-factor	0.2043
Rwork	0.203
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dlt
RMSD bond length	0.007
RMSD bond angle	1.231
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (refmac_5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.116	0.825
Number of reflections	39503
<I/σ(I)>	4.9	1.4
Completeness [%]	90.2	90.7
Redundancy	1.6	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	293	Protein buffer: 4.5 mg/ml autotaxin, incubated with 1 mM orthovanadate, 20 mM hepes pH 7.4, 150 mM NaCl Crystallisation condition: 18% (w/v) PEG3350, 0.2 M NH4I, 0.4M NaSCN