5ZCM

Crystal structure of Xylose reductase from Debaryomyces nepalensis in complex with NADP-DTT adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2017-01-18
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	99.590, 108.220, 71.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.641 - 1.700
R-factor	0.1636
Rwork	0.162
R-free	0.18510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5zci
RMSD bond length	0.010
RMSD bond angle	1.112
Data reduction software	XDS
Data scaling software	Aimless (0.5.4)
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.641	36.640	1.730
High resolution limit [Å]	1.700	9.000	1.700
Rmerge	0.152	0.058	0.802
Rmeas	0.158	0.061	0.834
Rpim	0.043	0.017	0.226
Number of reflections	42718	336	2192
<I/σ(I)>	13
Completeness [%]	99.4	98.7	98.3
Redundancy	13.3	12.2	13.1
CC(1/2)	0.997	0.998	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	35% PEG 3000, 1 M HEPES (pH 7.5), 1.5 M ammonium sulfate