3YAS

HYDROXYNITRILE LYASE COMPLEXED WITH ACETONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X31
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X31
Temperature [K]	95
Detector technology	IMAGE PLATE
Collection date	1997-03
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	47.484, 106.708, 128.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.000 - 1.850
R-factor	0.19 *
Rwork	0.190
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yas
RMSD bond length	0.011
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]	16.000
High resolution limit [Å]	1.850	1.850 *
Rmerge	0.091 *	0.290 *
Number of reflections	27904
<I/σ(I)>	7.3
Completeness [%]	99.0 *	99 *
Redundancy	3.9

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: 400 MM ACETONE 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)