7L4U
Crystal structure of human monoacylglycerol lipase in complex with compound 1h
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 92.528, 127.453, 135.911 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.290 - 2.250 |
| R-factor | 0.1971 |
| Rwork | 0.195 |
| R-free | 0.24530 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5zun |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.547 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.290 |
| High resolution limit [Å] | 2.250 | 6.100 | 2.250 |
| Rmerge | 0.112 | 0.029 | 0.563 |
| Rmeas | 0.123 | 0.032 | 0.635 |
| Rpim | 0.049 | 0.013 | 0.285 |
| Total number of observations | 208839 | ||
| Number of reflections | 34850 | 1977 | 918 |
| <I/σ(I)> | 8 | ||
| Completeness [%] | 90.6 | 96 | 48.6 |
| Redundancy | 6 | 6.5 | 3.6 |
| CC(1/2) | 0.999 | 0.838 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.1M NaOAc pH 5.5, 32-38% MPD |
