1HQT

THE CRYSTAL STRUCTURE OF AN ALDEHYDE REDUCTASE Y50F MUTANT-NADP COMPLEX AND ITS IMPLICATIONS FOR SUBSTRATE BINDING

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-01-01
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	53.290, 70.120, 92.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 2.200
R-factor	0.212 *
Rwork	0.212
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ossama EI-Kabbani personal communication.
RMSD bond length	0.006
RMSD bond angle	1.280
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	6.000	2.280
High resolution limit [Å]	2.200	2.200
Total number of observations	42437 *
Number of reflections	17569
<I/σ(I)>	11.04	3.43
Completeness [%]	91.3	92.6
Redundancy	2.5	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *		4 *	PEG 6000, NaCl, MES, EVAPORATION, temperature 277.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG6000	5-8 (%)
2	1	drop	MES	25 (mM)
3	1	reservoir		1-1.5 (M)
4	1	reservoir	MES	100 (mM)
5	1	drop	protein	10 (mg/ml)
6	1	drop	NADPH	49 (mM)