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 |