5LCN

STRUCTURE OF THE PYROCOCCUS FURIOSUS ESTERASE PF2001 WITH SPACE GROUP P212121

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	2015-02-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9794
Spacegroup name	P 21 21 21
Unit cell lengths	96.495, 99.440, 146.049
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.248 - 2.600
R-factor	0.1987
Rwork	0.196
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g59
RMSD bond length	0.003
RMSD bond angle	0.719
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	48.250
High resolution limit [Å]	2.590
Number of reflections	38776
<I/σ(I)>	8
Completeness [%]	87.7
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	10% PEG 8000, 10% Ethylene glycol, 0.1 M HEPES sodium salt, pH 7.5