4HKL

Crystal Structures of Mutant Endo-beta-1,4-xylanase II Complexed with substrate (1.15 A) and Products (1.6 A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	48.307, 59.032, 69.717
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.100
R-factor	0.1197
Rwork	0.119
R-free	0.12890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.315
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.000	15.000	1.120
High resolution limit [Å]	1.100	2.980	1.100
Rmerge	0.051	0.020	0.629
Number of reflections	81313
<I/σ(I)>	9.4
Completeness [%]	99.8	99.5	98.6
Redundancy	4.3	4.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	298	15-20 % PEG 8,000, 0.2 M NaI, 0.1 M MES, pH6.0 , pH 7.0, VAPOR DIFFUSION, temperature 298K