5HC2

Structure of esterase Est22 mutant-S188A with p-nitrophenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-12-06
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	81.646, 121.934, 150.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.332 - 1.986
R-factor	0.1544
Rwork	0.153
R-free	0.18380
RMSD bond length	0.006
RMSD bond angle	0.812
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.980
Number of reflections	103730
<I/σ(I)>	25.76
Completeness [%]	100.0
Redundancy	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	1M sodium citrate, 0.1M Imidazole, pH 8.0