6SHM
An inactive (D136A and D137A) variant of alpha-1,6-mannanase, GH76A of Salegentibacter sp. HEL1_6 in complex with alpha-1,6-mannotetrose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-24 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 1.03320 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 37.150, 85.310, 95.030 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.510 - 1.900 |
| R-factor | 0.1208 |
| Rwork | 0.118 |
| R-free | 0.17220 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6shd |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.706 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0253) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 63.480 | 47.510 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 5.441 | 0.096 | 0.136 |
| Rmeas | 0.597 | 0.101 | 15.103 |
| Rpim | 2.333 | 0.032 | 6.236 |
| Total number of observations | 2826 | 10694 | |
| Number of reflections | 24400 | 280 | 1522 |
| <I/σ(I)> | 7.3 | 22.4 | 1 |
| Completeness [%] | 99.2 | 99.2 | 97.8 |
| Redundancy | 9.3 | 10.1 | 7 |
| CC(1/2) | 0.279 | 0.979 | 0.241 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 1.6 M Tri-sodium citrate 10 % Glycerol 0.1 M MES monohydrate pH 6.5 |
