5MEL
Structure of an E333Q variant of the GH99 endo-alpha-mannanase from Bacteroides xylanisolvens in complex with Glc-alpha-1,3-(3R,4R,5R)-5-(hydroxymethyl)cyclohex-1,2-ene-3,4-diol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-10-23 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92 |
| Spacegroup name | I 4 |
| Unit cell lengths | 108.791, 108.791, 67.850 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.540 - 1.200 |
| R-factor | 0.11948 |
| Rwork | 0.119 |
| R-free | 0.13743 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | modified 4UTF |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.586 |
| Data reduction software | XDS (January 10, 2014) |
| Data scaling software | Aimless (0.5.12) |
| Phasing software | REFMAC (5.8.0124) |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.540 | 1.220 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.059 | 0.955 |
| Number of reflections | 121915 | |
| <I/σ(I)> | 15.3 | 1.7 |
| Completeness [%] | 98.7 | 82.7 |
| Redundancy | 7.9 | 5.3 |
| CC(1/2) | 0.999 | 0.543 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 292 | 3M sodium acetate, pH 7.4 |
