3G0I

Complex of Aspergillus niger epoxide hydrolase with valpromide (2-propylpentanamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	1999-09-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	62.985, 89.655, 75.812
Unit cell angles	90.00, 105.31, 90.00

Refinement procedure

Resolution	38.210 - 2.100
R-factor	0.176
Rwork	0.175
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qo7
RMSD bond length	0.010
RMSD bond angle	1.189
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.066	0.213
Number of reflections	47596
<I/σ(I)>	16.947
Completeness [%]	99.5	92.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	20% PEG6000, 0.1M MES, pH6.0, 0.1M unbuffered sodium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K