3H4G

Structure of aldehyde reductase holoenzyme in complex with potent aldose reductase inhibitor Fidarestat: Implications for inhibitor binding and selectivity

Replaces:  2AO0

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2004-09-15
Detector	MARRESEARCH
Wavelength(s)	1.000
Spacegroup name	P 65 2 2
Unit cell lengths	67.301, 67.301, 244.741
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.850
R-factor	0.18469
Rwork	0.183
R-free	0.21650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2A0O
RMSD bond length	0.008
RMSD bond angle	1.286
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.097
Number of reflections	26755
<I/σ(I)>	11.3	3.8
Completeness [%]	91.4	90
Redundancy	3.3	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.1	295	2M ammonium sulphate, 0.1M tris, pH 8.1, VAPOR DIFFUSION, HANGING DROP, temperature 295K