5S9M

AUTOTAXIN, (3,5-dichlorophenyl)methyl (3aS,8aR)-2-(1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate, 1.80A, P212121, Rfree=21.1%

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	2012-02-27
Detector	PSI PILATUS 6M
Wavelength(s)	0.99985
Spacegroup name	P 21 21 21
Unit cell lengths	83.017, 91.009, 119.028
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.370 - 1.800
R-factor	0.1734
Rwork	0.171
R-free	0.21070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.016
RMSD bond angle	1.791
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0018)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	1.847
High resolution limit [Å]	1.800	1.800
Rmerge	0.100	0.729
Rmeas	0.123	0.032
Total number of observations	553317
Number of reflections	82778	1074
<I/σ(I)>	10.75	1.45
Completeness [%]	99.9	99.8
Redundancy	6.57	6.52
CC(1/2)	0.998	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	15.3 mg/mL protein in 20mM BICINE/NaOH pH8.5, 150mM NaCl, 0.02% NaN3 mixed 50-70% with 50-30% reservoir consisting of 11-17% PEG3350, 0.1M Na-acetate pH4.5, 0.2M Ca-acetate, total volume 200nL