3CWH

D-xylose Isomerase in complex with linear product, per-deuterated xylulose

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Beamline	PCS
Temperature [K]	293
Detector technology	AREA DETECTOR
Collection date	2004-09-01
Detector	TIME-OF-FLIGHT MULTIWIRE HE3 NE
Spacegroup name	I 2 2 2
Unit cell lengths	94.640, 99.970, 103.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.237
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xis
RMSD bond length	0.007
RMSD bond angle	0.962
Data reduction software	d*TREK (MODIFIED FOR NEUTRON TIM)
Data scaling software	LAUENORM (MODIFIED FOR NEUTRON T)
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.320
High resolution limit [Å]	2.200	2.200
Number of reflections	21892
<I/σ(I)>	5.8	2
Completeness [%]	89.4	81.3
Redundancy	5.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8	293	50MM TRIS-HCL, 38%(NH4)2SO4, 2MM MG2+ XI @ 125 MG/ML, PH=8.0, LIQUID DIFFUSION, T=293K; NATIVE CRYSTAL WERE SOAKED WITH 0.2M PER-DEUTERATED XYLOSE IN D2O BUFFERED IN 50MM TRIS-DCL, PH=7.6 (PD=8.0), 2MM MGCL2