3WMC
Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-10-03 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 108.014, 108.014, 175.570 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 36.537 - 2.095 |
| R-factor | 0.1626 |
| Rwork | 0.162 |
| R-free | 0.18100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3nsn |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.129 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.140 |
| High resolution limit [Å] | 2.095 | 2.095 |
| Rmerge | 0.104 | 0.436 |
| Number of reflections | 103986 | |
| <I/σ(I)> | 17.56 | 7.43 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 10.8 | 10.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 277 | 100mM HEPES, 100mM MgCl2, 35% PEG 400, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
