5JKF

Crystal structure of esterase E22

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	2015-03-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	58.295, 67.682, 165.417
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.749 - 2.393
R-factor	0.1779
Rwork	0.174
R-free	0.25240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i1i
RMSD bond length	0.008
RMSD bond angle	0.954
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.750	2.478
High resolution limit [Å]	2.393	2.393
Rmerge	0.116
Number of reflections	24115
<I/σ(I)>	27.13
Completeness [%]	90.5
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	293	0.1M CHES (pH 9.5), 16% (w/v) PEG 8000