4YPV

High-resolution structure of a metagenome-derived esterase Est8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-24
Detector	PSI PILATUS 6M
Wavelength(s)	0.919
Spacegroup name	P 31 2 1
Unit cell lengths	85.496, 85.496, 98.665
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.985 - 1.850
R-factor	0.1513
Rwork	0.150
R-free	0.18060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1evq
RMSD bond length	0.006
RMSD bond angle	0.986
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.985	1.960
High resolution limit [Å]	1.850	1.850
Rmerge	0.046	0.571
Number of reflections	35630
<I/σ(I)>	14.44	2.23
Completeness [%]	98.4	97.1
Redundancy	3.47	3.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	291	1% PEG 8000, 1.4 M Triammonium citrate