3WMB
Crystal structure of insect beta-N-acetyl-D-hexosaminidase OfHex1 complexed with naphthalimide derivative Q1
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 | 2013-07-12 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 107.773, 107.773, 175.346 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 36.469 - 2.700 |
R-factor | 0.1812 |
Rwork | 0.179 |
R-free | 0.21300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nsn |
RMSD bond length | 0.008 |
RMSD bond angle | 0.987 |
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 | 2.750 |
High resolution limit [Å] | 2.700 | 2.700 |
Rmerge | 0.132 | 0.397 |
Number of reflections | 33031 | |
<I/σ(I)> | 15.12 | 6.29 |
Completeness [%] | 99.9 | 100 |
Redundancy | 9.3 | 8.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 100mM HEPES, 100mM MgCl2, 30% PEG 400, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K |