6QA2
R80A MUTANT OF NUCLEOSIDE DIPHOSPHATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-3 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-3 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-02-23 |
| Detector | DECTRIS EIGER X 4M |
| Wavelength(s) | 0.961 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 113.107, 121.730, 150.708 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.067 - 2.200 |
| R-factor | 0.186 |
| Rwork | 0.186 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ane |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.490 |
| Data reduction software | iMOSFLM (v7.2.1) |
| Data scaling software | SCALA (v3.3.22) |
| Phasing software | MOLREP (v11.6.04) |
| Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.300 | 2.320 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.142 | 0.787 |
| Rmeas | 0.152 | 0.843 |
| Rpim | 0.054 | 0.299 |
| Number of reflections | 52205 | 7546 |
| <I/σ(I)> | 10.4 | 3.1 |
| Completeness [%] | 98.1 | 98.3 |
| Redundancy | 7.4 | 7.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 0.8 M ammonium sulfate, 0.1 M HEPES-NaOH, pH 7.0 |
