4S2G

Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 5.8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	290
Detector technology	IMAGE PLATE
Collection date	2014-03-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	49.514, 59.872, 70.431
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.000
Rwork	0.164
R-free	0.18200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	DENZO (FOR NEUTRON)
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.930	2.070	1.660
High resolution limit [Å]	1.600	2.000	1.600
Rmerge	0.075	0.327	0.484
Number of reflections	27489
<I/σ(I)>	8.5	3.1	1.5
Completeness [%]	96.6	91	97
Redundancy	3.7	3.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	290	PEG8000, 0.1M NaCacodylate, 0.2M NaI, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 290K
1	VAPOR DIFFUSION, SITTING DROP	5.8	290	PEG8000, 0.1M NaCacodylate, 0.2M NaI, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 290K