4S2H

Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 8.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	2010-06-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	49.613, 60.033, 70.553
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.250 - 1.700
Rwork	0.261
R-free	0.26800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.200
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]	33.620	1.790	1.610
High resolution limit [Å]	1.550	1.700	1.550
Rmerge	0.069	0.364	0.449
Number of reflections	30268
<I/σ(I)>	9.8	1.7	1.9
Completeness [%]	96.8	70.7	93.2
Redundancy	4.2	2	3.98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	275	PEG8000, 0.1M TRIS, 0.2M NaI, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 275.0K
1	VAPOR DIFFUSION, SITTING DROP	8.5	275	PEG8000, 0.1M TRIS, 0.2M NaI, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 275.0K