4Q05

Crystal structure of an esterase E25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 31
Unit cell lengths	138.796, 138.796, 49.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.807 - 2.050
R-factor	0.169
Rwork	0.168
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SeMet derivatives
RMSD bond length	0.007
RMSD bond angle	1.037
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MLPHARE
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	64925
Completeness [%]	97.4	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	293	0.2M sodium acetate trihydrate, 0.1M sodium cacodylate trihydrate, 17% PEG8,000, pH 6.5, EVAPORATION, temperature 293.0K