7AGD
Protease Sapp1p from Candida parapsilosis in complex with KB75
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 | CCD |
| Collection date | 2011-12-15 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 62 2 2 |
| Unit cell lengths | 172.620, 172.620, 253.252 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 18.420 - 1.800 |
| R-factor | 0.2016 |
| Rwork | 0.201 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y9w |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.628 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 253.252 | 18.417 | 1.850 |
| High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
| Rmerge | 0.031 | 0.921 | |
| Rmeas | 0.125 | 0.034 | 1.097 |
| Rpim | 0.039 | 0.012 | 0.419 |
| Total number of observations | 1960056 | 18295 | 86995 |
| Number of reflections | 202267 | 2307 | 13667 |
| <I/σ(I)> | 12.1 | 28.4 | 1.6 |
| Completeness [%] | 99.3 | 90.1 | 92.2 |
| Redundancy | 9.7 | 7.9 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | 100-fold molar inhibitor excess, Cpr=20mg/ml; drops: 0.002ml protein + 0.001ml reservoir; reservoir: 0.1M MES pH 6.5, 30% v/v PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
