4HK9

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	42.396, 59.575, 62.117
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.971 - 1.550
R-factor	0.1504
Rwork	0.149
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.179
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]	20.000	20.000	1.580
High resolution limit [Å]	1.550	4.200	1.550
Rmerge	0.099	0.032	0.521
Number of reflections	23195
<I/σ(I)>	7
Completeness [%]	98.5	94.2	99.7
Redundancy	3.8	3.7	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	298	15-20 % PEG 8,000, 0.2 M CaCl2, 0.1 M MES, pH6.0 , VAPOR DIFFUSION, temperature 298K