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 |