4S2F

Joint X-ray/neutron structure of Trichoderma reesei xylanase II at pH 4.4

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	2014-03-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	49.963, 59.621, 70.588
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.890 - 2.000
Rwork	0.261
R-free	0.30400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	Mantid (FOR NEUTRON)
Data scaling software	HKL-3000 (FOR X-RAY)
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	1.760
High resolution limit [Å]	1.700	2.000	1.700
Rmerge	0.027	0.271	0.343
Number of reflections	22796
<I/σ(I)>	39.8	3.2	2.7
Completeness [%]	95.1	84.2	91.7
Redundancy	4	2.7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.4	290	PEG8000, 0.1M NaOAc, 0.2M NaI, pH 4.4, VAPOR DIFFUSION, SITTING DROP, temperature 290K
1	VAPOR DIFFUSION, SITTING DROP	4.4	290	PEG8000, 0.1M NaOAc, 0.2M NaI, pH 4.4, VAPOR DIFFUSION, SITTING DROP, temperature 290K