6GNL
Zr(IV)-substituted Keggin directly binding to the side chain of Hen Egg-White Lysozyme (HEWL)
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 77.701, 77.701, 37.866 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.850 - 1.230 |
| R-factor | 0.1487 |
| Rwork | 0.147 |
| R-free | 0.17130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | pdbid 1LYZ |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.266 |
| Data reduction software | HKL-2000 |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER (2.8.0) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 38.850 | 38.850 | 1.250 |
| High resolution limit [Å] | 1.230 | 6.620 | 1.230 |
| Rmerge | 0.039 | 0.030 | 0.551 |
| Rmeas | 0.042 | 0.032 | 0.595 |
| Rpim | 0.015 | 0.012 | 0.222 |
| Total number of observations | 240940 | 1604 | 12200 |
| Number of reflections | 34264 | 277 | 1725 |
| <I/σ(I)> | 32.4 | 104.5 | 3.5 |
| Completeness [%] | 100.0 | 99 | 100 |
| Redundancy | 7 | 5.8 | 7.1 |
| CC(1/2) | 1.000 | 0.999 | 0.893 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7 | 289 | 1.75 mM HEWL, 0.88 mM 2:2 Zr(IV)-Keggin, 1.5 M NH4Cl, 0.1 M Bis-Tris propane pH = 7.0 |
| 1 | EVAPORATION | 7 | 289 | 1.75 mM HEWL, 0.88 mM 2:2 Zr(IV)-Keggin, 1.5 M NH4Cl, 0.1 M Bis-Tris propane pH = 7.0 |
