5G5C

Structure of the Pyrococcus furiosus Esterase Pf2001 with space group C2221

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
Detector	DECTRIS PILATUS 6M
Spacegroup name	C 2 2 21
Unit cell lengths	48.596, 72.915, 135.929
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.438 - 1.180
R-factor	0.1786
Rwork	0.178
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g59
RMSD bond length	0.006
RMSD bond angle	1.109
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.920	1.180
High resolution limit [Å]	1.180	1.180
Rmerge	0.040	0.800
Number of reflections	79722
<I/σ(I)>	19.9	2
Completeness [%]	100.0	100
Redundancy	6.3	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1