1E8D

MECHANISTIC ASPECTS OF CYANOGENESIS FROM ACTIVE SITE MUTANT SER80ALA OF HYDROXYNITRILE LYASE FROM MANIHOT ESCULENTA IN COMPLEX WITH ACETONE CYANOHYDRIN

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]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	105.900, 105.900, 187.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.186
Rwork	0.186
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e89
RMSD bond length	0.020 *
RMSD bond angle	24.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.068 *	0.135 *
Total number of observations	211247 *
Number of reflections	52736
<I/σ(I)>	8.1	3.4
Completeness [%]	97.1	98.5
Redundancy	3.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.8		Lauble, H., (1999) Acta Crystallogr.,Sect.D, 55, 904. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	5 (%)
2	1	reservoir	MPD	16 (%)
3	1	reservoir	sodium citrate	100 (mM)
4	1	drop	protein	30 (mg/ml)