8A3Q
Human Plasma Kallekrein in complex with 14W
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-11-15 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.978563 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 63.438, 79.018, 49.875 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.880 - 1.801 |
| R-factor | 0.2372 |
| Rwork | 0.235 |
| R-free | 0.27250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2anw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS (Feb 5, 2021) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.875 | 49.875 | 1.966 |
| High resolution limit [Å] | 1.801 | 5.823 | 1.801 |
| Rmerge | 0.059 | 0.046 | 0.920 |
| Rmeas | 0.064 | 0.052 | 1.023 |
| Rpim | 0.026 | 0.022 | 0.436 |
| Total number of observations | 98995 | 4537 | 4073 |
| Number of reflections | 15758 | 788 | 789 |
| <I/σ(I)> | 14.08 | 32.39 | 1.52 |
| Completeness [%] | 86.7 | 98.6 | 45.4 |
| Completeness (spherical) [%] | 66.1 | 98.6 | 14.6 |
| Completeness (ellipsoidal) [%] | 86.7 | 98.6 | 45.4 |
| Redundancy | 6.28 | 5.76 | 5.16 |
| CC(1/2) | 0.999 | 0.998 | 0.564 |
| Anomalous completeness (spherical) | 64.4 | 99.1 | 13.5 |
| Anomalous completeness | 85.5 | 99.1 | 42.2 |
| Anomalous redundancy | 3.4 | 3.5 | 2.8 |
| CC(ano) | -0.182 | -0.342 | -0.010 |
| |DANO|/σ(DANO) | 0.7 | 0.6 | 0.7 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 1.650 Å | 1.000, 1.000, 1.000 |
| 1.975 Å | 0.000, 0.000, 0.000 |
| 2.319 Å | 0.000, 0.000, 0.000 |
| Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | COUNTER-DIFFUSION | 5.5 | 291 | 25% PEG 6K, 0.10 M MES, pH 6.5, 14 mg/mL protein including 20 mM Benzamidine. 1:1 ratio of protein to mother liquor at 1 + 1 microliters over a 500 microliter reservoir at 18 Celsius |
