2YH2

Pyrobaculum calidifontis esterase monoclinic form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Collection date	2009-03-01
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	57.282, 72.335, 141.873
Unit cell angles	90.00, 90.19, 90.00

Refinement procedure

Resolution	141.870 - 2.200
R-factor	0.16668
Rwork	0.164
R-free	0.21370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2WIR
RMSD bond length	0.010
RMSD bond angle	1.198
Data reduction software	MOSFLM (7.0.4)
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.250
High resolution limit [Å]	2.200	2.200
Rmerge	0.100	0.200
Number of reflections	50355
<I/σ(I)>	5.3	3.5
Completeness [%]	85.0	47
Redundancy	5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8		10% PEG 4000, 30% MPD, 0.1 M IMIDAZOLE PH 8.0; SOAKED IN 10% PEG 4000, 4% DMSO, 0.1 M IMIDAZOLE PH 8.0, 0.01 M PHENYLBUTANOIC ACID ETHYL ESTER.