6I6X
New Irreversible a-l-Iduronidase Inhibitors and Activity-Based Probes
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-10 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | H 3 |
| Unit cell lengths | 259.184, 259.184, 71.010 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.730 - 2.390 |
| R-factor | 0.19192 |
| Rwork | 0.191 |
| R-free | 0.21605 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w81 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.377 |
| Data reduction software | xia2 |
| Data scaling software | xia2 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.730 | 2.440 |
| High resolution limit [Å] | 2.390 | 2.390 |
| Rmerge | 0.124 | 0.866 |
| Rmeas | 0.138 | 0.970 |
| Rpim | 0.061 | 0.433 |
| Number of reflections | 69796 | 15903 |
| <I/σ(I)> | 12.2 | 1.3 |
| Completeness [%] | 99.6 | 93.9 |
| Redundancy | 5.2 | 4.8 |
| CC(1/2) | 0.995 | 0.699 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | 0.1 M HEPES pH 7.5, 0.26 M Sodium potassium tartrate, 20 % w/v PEG3350 |
