1CI9

DFP-INHIBITED ESTERASE ESTB FROM BURKHOLDERIA GLADIOLI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	110
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 32 2 1
Unit cell lengths	83.444, 83.444, 194.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.000 - 1.800
Rwork	0.176
R-free	0.23520
Structure solution method	MIR
RMSD bond length	0.027
RMSD bond angle	1.890
Data reduction software	DENZO
Data scaling software	CCP4 ((SCALA))
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.024	0.108 *
Total number of observations	235197 *
Number of reflections	69158
Completeness [%]	94.0	97 *
Redundancy	5.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	4 *	10% PEG 4000, 10% 2-PROPANOL, 0.05M 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 (20)