4S2D
Joint X-ray/neutron structure of Trichoderma reesei xylanase II in complex with MES at pH 5.7
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2009-10-10 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 49.174, 60.214, 70.434 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.990 - 2.000 |
Rwork | 0.243 |
R-free | 0.27900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.000 |
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] | 40.000 | 2.110 | 1.610 |
High resolution limit [Å] | 1.550 | 2.000 | 1.550 |
Rmerge | 0.046 | 0.369 | 0.203 |
Number of reflections | 30402 | ||
<I/σ(I)> | 22.2 | 1.6 | 4.6 |
Completeness [%] | 97.9 | 72.7 | 83.4 |
Redundancy | 4 | 2 | 2.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 290 | 1.5M MES, 0.2M NaI, PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 290K, pH 6.0 |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 290 | 1.5M MES, 0.2M NaI, PEG8000, VAPOR DIFFUSION, SITTING DROP, temperature 290K, pH 6.0 |