4YAS

HYDROXYNITRILE LYASE COMPLEXED WITH CHLORALHYDRATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	98
Detector technology	IMAGE PLATE
Collection date	1996-11
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	47.593, 106.767, 128.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.000
R-factor	0.187 *
Rwork	0.187
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yas
RMSD bond length	0.012
RMSD bond angle	2.500
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]	36.000
High resolution limit [Å]	1.800	2.000 *
Rmerge	0.094	0.113 *
Number of reflections	26753
<I/σ(I)>	6.4
Completeness [%]	93.6 *	100 *
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5		0.1 M NATRIUM HEPES BUFFER PH=7.5 2 % PEG 400, 2.0 M AMMONIUM SULFATE, 20 DEGREES. SOAKING CONDITIONS: 5 MM CHLORAL HYDRATE SOLUTION.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	2 (%)
2	1	reservoir	ammonium sulfate	2.0 (M)
3	1	reservoir	sodium HEPES	0.1 (M)