5S9L

AUTOTAXIN, 4-[3-Oxo-3-(2-oxo-2,3-dihydro-benzooxazol-6-yl)-propyl]-piperazine-1-carboxylic acid 3,5-dichloro-benzyl ester, 1.90A, P212121, Rfree=19.1%

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.99983
Spacegroup name	P 21 21 21
Unit cell lengths	83.543, 91.259, 118.405
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.700 - 1.900
R-factor	0.1598
Rwork	0.158
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	in-house model
RMSD bond length	0.010
RMSD bond angle	1.643
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.700	61.700	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.053	0.024	0.367
Rmeas	0.057	0.025	0.413
Total number of observations	508533
Number of reflections	71541	925	4893
<I/σ(I)>	21.12	52.73	3.62
Completeness [%]	99.4	99.2	93.2
Redundancy	7.11	6.785	4.78
CC(1/2)	0.999	1.000	0.891

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