4ZOT
Crystal structure of BbKI, a disulfide-free plasma kallikrein inhibitor at 1.4 A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-07 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.736, 59.462, 64.011 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.570 - 1.400 |
| R-factor | 0.1247 |
| Rwork | 0.123 |
| R-free | 0.16650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2go2 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.779 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0107) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 3.800 | 1.400 |
| Rmerge | 0.048 | 0.034 | 0.628 |
| Rmeas | 0.054 | 0.039 | 0.704 |
| Rpim | 0.024 | 0.017 | 0.311 |
| Total number of observations | 171809 | ||
| Number of reflections | 34445 | ||
| <I/σ(I)> | 10.2 | 1.9 | |
| Completeness [%] | 96.1 | 93.9 | 93.3 |
| Redundancy | 5 | 4.8 | 4.8 |
| CC(1/2) | 0.997 | 0.752 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | rBbKI in 0.05 M Tris/HCl, pH 8.0, and 0.15 M NaCl was concentrated to 6.3 mg/ml and crystallized using the conditions 8% PEG 4000, 0.1 M sodium acetate, pH 4.6. Cryoprotectant solution - mother liquor with extra 25% glycerol. |
