5JKJ

Crystal structure of esterase E22 L374D mutant

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	2015-12-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	58.619, 68.898, 82.524
Unit cell angles	90.00, 91.11, 90.00

Refinement procedure

Resolution	35.394 - 1.550
R-factor	0.1526
Rwork	0.151
R-free	0.18030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i1i
RMSD bond length	0.006
RMSD bond angle	0.812
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]	35.394	1.606
High resolution limit [Å]	1.550	1.550
Rmerge	0.070
Number of reflections	94773
<I/σ(I)>	20.34
Completeness [%]	99.3
Redundancy	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES (pH 7.5), 20% (w/v) PEG 8000