2BGS

HOLO ALDOSE REDUCTASE FROM BARLEY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	120
Detector technology	CCD
Collection date	2004-10-02
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	57.620, 61.609, 88.485
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.280 - 1.640
R-factor	0.183
Rwork	0.183
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ads
RMSD bond length	0.013
RMSD bond angle	1.600
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.100	1.720
High resolution limit [Å]	1.630	1.630
Rmerge	0.080	0.350
Number of reflections	32393
<I/σ(I)>	6.6	1.7
Completeness [%]	94.9	82
Redundancy	2.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7		3.2 M (NH4)2SO4, O.1 M HEPES PH 7.0, 0.7% BUTANOL