4S3E
IspG in complex with Inhibitor 7 (compound 1061)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-07-28 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 111.020, 61.790, 86.060 |
| Unit cell angles | 90.00, 127.01, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.350 |
| R-factor | 0.11062 |
| Rwork | 0.109 |
| R-free | 0.14332 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4s38 |
| RMSD bond length | 0.026 |
| RMSD bond angle | 2.781 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.450 |
| High resolution limit [Å] | 1.350 | 1.350 |
| Rmerge | 0.036 | 0.445 |
| Number of reflections | 97494 | |
| <I/σ(I)> | 18.9 | 2.7 |
| Completeness [%] | 95.3 | 94.1 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M BIS-TRIS PROPANE, 20% PEG3350, 0.2 M Na2SO4 , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
