1CI8

ESTERASE ESTB FROM BURKHOLDERIA GLADIOLI: AN ESTERASE WITH (BETA)-LACTAMASE FOLD.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	100
Detector technology	AREA DETECTOR
Detector	SIEMENS
Spacegroup name	P 32 2 1
Unit cell lengths	82.922, 82.922, 193.460
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 2.000
R-factor	0.184 *
Rwork	0.184
R-free	0.24700
Structure solution method	MIR
RMSD bond length	0.012
RMSD bond angle	24.640 *
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MLPHARE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.000
High resolution limit [Å]	1.800	1.800
Rmerge	0.053	0.138
Total number of observations	188976 *
Number of reflections	49177
Completeness [%]	68.0	27
Redundancy	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	4 *	10% PEG 4000, 10% 2-PROPANOL, 0.05 M NA HEPES BUFFER (PH=7.5), pH 7.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	HEPES	0.1 (M)	pH7.5
2	1	reservoir	2-propanol	10 (%)
3	1	reservoir	PEG4000	20 (%)