1FH8

CRYSTAL STRUCTURE OF THE XYLANASE CEX WITH XYLOBIOSE-DERIVED ISOFAGOMINE INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	1999-06-01
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	85.310, 85.310, 79.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.19
Rwork	0.190
R-free	0.22400
RMSD bond length	0.010
RMSD bond angle	22.200 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.075	0.311
Number of reflections	20562
<I/σ(I)>	11.1
Completeness [%]	93.9	85.6
Redundancy	20	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	Bedarkar, S., (1992) J.Mol. Biol, 228, 693. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Cex	65 (mg/ml)
2	1	drop	PEG4000	7.5-10 (%)
3	1	drop	sodium acetate	0.1 (M)
4	1	reservoir	PEG4000	7.5-10 (%)
5	1	reservoir	sodium acetate	0.1 (M)