8R4M
CSP1 M48L mutant with Iodide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-04-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 87.744, 87.744, 50.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.872 - 1.950 |
| Rwork | 0.179 |
| R-free | 0.22970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.511 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.900 | 43.870 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.940 | 1.950 |
| Rmerge | 1.736 | ||
| Rmeas | 1.872 | ||
| Rpim | 0.695 | ||
| Number of reflections | 14827 | 198 | 1022 |
| <I/σ(I)> | 12 | ||
| Completeness [%] | 100.0 | ||
| Redundancy | 13.3 | 10.1 | 13.5 |
| CC(1/2) | 0.999 | 1.000 | 0.793 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 0.1 M Tris-Bicine pH 8.5 plus 12.5% v/v 2-methyl-2,4 pentanediol (racemic), 12.5% w/v PEG 1000, 12.5% w/v PEG 3350, 0.03 M sodium fluoride, 0.03 M sodium bromide and 0.03 M sodium iodide |
