5L2P

Structure of arylesterase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1 21 1
Unit cell lengths	73.913, 109.309, 90.044
Unit cell angles	90.00, 109.37, 90.00

Refinement procedure

Resolution	50.000 - 2.560
R-factor	0.2168
Rwork	0.216
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3aim
RMSD bond length	0.013
RMSD bond angle	1.347
Data reduction software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	60.000	60.000	2.640
High resolution limit [Å]	2.560	7.050	2.600
Rmerge	0.141	0.121	0.411
Number of reflections	40400
<I/σ(I)>	7.7
Completeness [%]	94.5	98	79.6
Redundancy	2.8	3.3	1.8
CC(1/2)		0.966	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1M HEPES pH7.5, 70%(V/V) MPD