5HC3

The structure of esterase Est22

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	81.160, 121.679, 150.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.14031
Rwork	0.137
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hc4
RMSD bond length	0.014
RMSD bond angle	1.638
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.400
Number of reflections	58728
<I/σ(I)>	17.4
Completeness [%]	100.0
Redundancy	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	293	0.2M Sodium tartrate dihydrate, pH7.3, 20% PEG 3350