1K8C

Crystal structure of dimeric xylose reductase in complex with NADP(H)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-01-01
Detector	MARRESEARCH
Wavelength(s)	1.08
Spacegroup name	C 1 2 1
Unit cell lengths	182.202, 127.809, 80.251
Unit cell angles	90.00, 90.37, 90.00

Refinement procedure

Resolution	30.000 - 2.200 *
Rwork	0.213
R-free	0.23700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo xylose reductase
RMSD bond length	0.009
RMSD bond angle	1.440
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.140
High resolution limit [Å]	2.200 *	2.200 *
Rmerge	0.074 *	0.374 *
Total number of observations	325247 *
Number of reflections	93492 *
Completeness [%]	99.5 *	98.7 *
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4 *	293	PEG 4000, ammonium sulfate, sodium citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP at 293K, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	16 (mg/ml)
2	1	drop	NADPH	5 (mM)
3	1	drop	HEPES	10 (mM)	pH7.4
4	1	reservoir	PEG5000 MME	32 (%(w/v))
5	1	reservoir	ammonium sulfate	300 (mM)
6	1	reservoir	sodium citrate	100 (mM)	pH5.6