5IQ2

Crystal structure of Esterase mutant - L255W

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-14
Detector	ADSC QUANTUM 270
Wavelength(s)	0.97935
Spacegroup name	C 1 2 1
Unit cell lengths	196.458, 95.454, 99.266
Unit cell angles	90.00, 96.58, 90.00

Refinement procedure

Resolution	22.725 - 1.780
R-factor	0.1726
Rwork	0.172
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.086
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.810
High resolution limit [Å]	1.780	1.780
Number of reflections	174151
<I/σ(I)>	38.83	6.5
Completeness [%]	100.0	100
Redundancy	7.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	299	2.4 M sodium malonate (pH 7.0)