6RB0

STRUCTURE OF ESTER-HYDROLASE EH1AB1 FROM THE METAGENOME OF LAKE ARREO COMPLEXED WITH A DERIVATIVE OF METHYL 4-NITROPHENYL HEXYLPHOSPHONATE

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	2018-12-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97936
Spacegroup name	P 21 21 21
Unit cell lengths	83.077, 86.090, 97.611
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.040 - 2.350
R-factor	0.17842
Rwork	0.177
R-free	0.21246
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6i8f
RMSD bond length	0.006
RMSD bond angle	1.492
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]	43.040	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.149	0.646
Rmeas	0.164	0.712
Rpim	0.069	0.296
Number of reflections	29764	2895
<I/σ(I)>	8.6	2.9
Completeness [%]	99.7	99.8
Redundancy	5.5	5.6
CC(1/2)	0.991	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	24% PEG3350, 0.2M NaF