6RKY

STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF BIPYRIDINE PHOSPHONATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97926
Spacegroup name	C 1 2 1
Unit cell lengths	90.766, 201.920, 90.637
Unit cell angles	90.00, 112.19, 90.00

Refinement procedure

Resolution	49.080 - 2.790
R-factor	0.24092
Rwork	0.239
R-free	0.27602
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i8f
RMSD bond length	0.007
RMSD bond angle	1.476
Data reduction software	XDS
Data scaling software	Aimless (1.11.17)
Phasing software	MOLREP (11.6.04)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.080	2.910
High resolution limit [Å]	2.790	2.790
Rmerge	0.277	0.572
Rpim	0.161	0.327
Number of reflections	37139	4557
<I/σ(I)>	2.7	1.6
Completeness [%]	99.1	99.3
Redundancy	3.8	3.9
CC(1/2)	0.919	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	20% PEG 3350, 0.1M Bis-Tris propane pH 7.5, 0.2 M NaF