6EHN

Structural insight into a promiscuous CE15 esterase from the marine bacterial metagenome

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.91840, 1.28202
Spacegroup name	P 32 2 1
Unit cell lengths	110.212, 110.212, 78.666
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.000 - 1.900
R-factor	0.1852
Rwork	0.183
R-free	0.22400
Structure solution method	SAD
RMSD bond length	0.019
RMSD bond angle	2.004
Data reduction software	XDS
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.000	2.160	1.940
High resolution limit [Å]	1.900	2.100	1.900
Rmerge	0.067	0.939	0.593
Rmeas	0.074		0.652
Rpim	0.031	0.409	0.270
Number of reflections	43689	2407	2774
<I/σ(I)>	16.4
Completeness [%]	99.9	98.5	100
Redundancy	5.6	11.7	5.6
CC(1/2)	0.999		0.646

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	PEG 3350, 24% NaCitrate, pH 6, 0.1 M