1DWQ

Crystal Structure of Hydroxynitrile Lyase from Manihot esculenta in Complex with Substrates Acetone and Chloroacetone:Implications for the Mechanism of Cyanogenesis

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	104.500, 104.500, 189.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.200
R-factor	0.207
Rwork	0.207
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010 *
RMSD bond angle	23.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.074 *	0.159 *
Total number of observations	207542 *
Number of reflections	54130
<I/σ(I)>	7.5	3.1
Completeness [%]	96.7	98.2
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5.4		Lauble, H., (1999) Acta Crystallogr., D55, 904. *

Crystallization Reagents in Literatures

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