1V03

Crystal structure of the Sorghum bicolor dhurrinase 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Collection date	2003-04-15
Spacegroup name	P 41 3 2
Unit cell lengths	195.490, 195.490, 195.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	141.420 - 2.000
R-factor	0.189
Rwork	0.187
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1e1e
RMSD bond length	0.017
RMSD bond angle	1.529
Data reduction software	DENZO
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.073	0.328
Number of reflections	85811
<I/σ(I)>	6.8	2.2
Completeness [%]	99.8	99.7
Redundancy	7.9	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		2.0 M NH4(SO4)2, 0.1 M HEPERS PH 7.5, 50 MM NACL