5OG7
Endothiapepsin in complex with hydrazide fragment
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.883, 73.467, 52.114 |
| Unit cell angles | 90.00, 109.40, 90.00 |
Refinement procedure
| Resolution | 42.335 - 1.823 |
| R-factor | 0.1648 |
| Rwork | 0.162 |
| R-free | 0.21130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.947 |
| Data reduction software | XDS (May 1, 2016) |
| Data scaling software | XDS (May 1, 2016) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.335 | 1.930 |
| High resolution limit [Å] | 1.820 | 1.820 |
| Rmeas | 0.587 | |
| Number of reflections | 27697 | 4215 |
| <I/σ(I)> | 12.89 | 2.36 |
| Completeness [%] | 96.8 | 91.2 |
| Redundancy | 3.6 | 3.2 |
| CC(1/2) | 0.997 | 0.848 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment a with the SMILES code O=C(CCCl)NNC1=[NH+]CCN1 |
