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 |