3CWH

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

Experimental procedure

実験手法	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
格子定数 [Å]	94.640, 99.970, 103.970
格子定数 [度]	90.00, 90.00, 90.00

精密化法

残基	20.000 - 2.200
R因子	0.237
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xis
結合長の平均二乗偏差(RMSD) [Å]	0.007
結合角の平均二乗偏差(RMSD) [度]	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

Quality characteristics

	Overall	Outer shell
分解能 [Å] (低)	100.000	2.320
分解能 [Å] (高)	2.200	2.200
独立反射数	21892
<I/σ(I)>	5.8	2
完全性 [%]	89.4	81.3
冗長性	5.4	3.3

結晶化条件

結晶ID	方法	pH	温度	溶液条件
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