9RWC
Crystal structure of a sialic acid binding protein, R404A mutant, from Streptococcus pneumoniae bound to Neu5Ac
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2025-04-09 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.255, 61.146, 88.873 |
| Unit cell angles | 90.00, 106.13, 90.00 |
Refinement procedure
| Resolution | 85.376 - 1.797 |
| Rwork | 0.195 |
| R-free | 0.25250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.548 |
| Data reduction software | autoPROC |
| Data scaling software | autoPROC |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0430) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 85.376 | 85.376 | 1.855 |
| High resolution limit [Å] | 1.797 | 5.472 | 1.797 |
| Rmerge | 0.172 | 0.077 | 0.593 |
| Rmeas | 0.186 | 0.084 | 0.642 |
| Rpim | 0.069 | 0.032 | 0.243 |
| Total number of observations | 395309 | 18932 | 18305 |
| Number of reflections | 55625 | 2781 | 2781 |
| <I/σ(I)> | 7.78 | 14.93 | 3.02 |
| Completeness [%] | 92.0 | 99.8 | 90.1 |
| Completeness (spherical) [%] | 73.8 | 99.8 | 41.1 |
| Completeness (ellipsoidal) [%] | 92.0 | 99.8 | 90.1 |
| Redundancy | 7.11 | 6.81 | 6.58 |
| CC(1/2) | 0.993 | 0.996 | 0.875 |
| Anomalous completeness (spherical) | 74.3 | 100.0 | 40.1 |
| Anomalous completeness | 92.4 | 100.0 | 87.2 |
| Anomalous redundancy | 3.6 | 3.6 | 3.4 |
| CC(ano) | -0.185 | -0.398 | -0.048 |
| |DANO|/σ(DANO) | 0.7 | 0.6 | 0.7 |
| Diffraction limits | Principal axes of ellipsoid fitted to diffraction cut-off surface |
| 2.449 Å | 0.993, 0.993, 0.993 |
| 1.636 Å | 0.000, 0.000, 0.000 |
| 1.668 Å | -0.115, -0.115, -0.115 |
| Criteria used in determination of diffraction limits | local <I/sigmaI> ≥ 1.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.4 | 293 | 0.1M NaCit, 3.8M ammonium sulfate, pH 5.4 |
