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 |