4S2D

Joint X-ray/neutron structure of Trichoderma reesei xylanase II in complex with MES at pH 5.7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2009-10-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	49.174, 60.214, 70.434
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.000
Rwork	0.243
R-free	0.27900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	HKL-2000 (FOR X-RAY)
Data scaling software	d*TREK (FOR NEUTRON)
Phasing software	CNS
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.110	1.610
High resolution limit [Å]	1.550	2.000	1.550
Rmerge	0.046	0.369	0.203
Number of reflections	30402
<I/σ(I)>	22.2	1.6	4.6
Completeness [%]	97.9	72.7	83.4
Redundancy	4	2	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	290	1.5M MES, 0.2M NaI, PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 290K, pH 6.0
1	VAPOR DIFFUSION, SITTING DROP	6	290	1.5M MES, 0.2M NaI, PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 290K, pH 6.0