3D6M
Crystal structure of human caspase-1 with a naturally-occurring Lys319->Arg substitution in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 160 |
| Detector technology | CCD |
| Collection date | 2006-09-30 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 62.968, 62.968, 161.783 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.800 |
| R-factor | 0.19774 |
| Rwork | 0.195 |
| R-free | 0.24671 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1sc3 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.056 |
| Data reduction software | CrystalClear |
| Data scaling software | d*TREK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.870 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.055 | 0.323 |
| Number of reflections | 31131 | |
| <I/σ(I)> | 8 | 2.3 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | Crystals obtained by hanging-drop vapor diffusion at 4 C (277K) against a reservoir of 0.1 M PIPES pH 6.0, 75-175 mM (NH4)2SO4, 25% PEG 2000 MME, 10 mM DTT, 3 mM NaN3, and 2 mM MgCl2. All crystals cryoprotected in mother liquors supplemented with 20% (v/v) glycerol for 30-90 sec and immersion in liquid nitrogen., VAPOR DIFFUSION, HANGING DROP |
