2UZ1

1.65 Angstrom structure of Benzaldehyde Lyase complexed with 2-methyl- 2,4-pentanediol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-05
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	104.462, 121.601, 162.957
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	97.590 - 1.650
R-factor	0.168
Rwork	0.167
R-free	0.19200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ag0
RMSD bond length	0.011
RMSD bond angle	1.270
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.130	0.880
Number of reflections	249612
<I/σ(I)>	5.5	1.5
Completeness [%]	99.0	100
Redundancy	5.1	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		0.1 M TRIS/HCL, PH 7.5, 0.2 M POTASSIUM ISOTHIOCYANATE, 10% (W/V) POLYETHYLENE GLYCOL 1000 MW, 10% POLYETHYLENE GLYCOL 8000 MW, AND 2-METHYLPENTANE-2-4-DIOL 45% (V/V); PROTEIN CONCENTRATION 5 MG ML-1 WITH A THREEFOLD STOICHIOMETRIC EXCESS OF THIAMINE DIPHOSPHATE (THDP).