6CSL
Pneumococcal PhtD protein 269-339 fragment with bound Zn(II)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-06-07 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1.25 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 59.034, 47.978, 23.595 |
| Unit cell angles | 90.00, 107.13, 90.00 |
Refinement procedure
| Resolution | 18.274 - 1.921 |
| R-factor | 0.1531 |
| Rwork | 0.148 |
| R-free | 0.19780 |
| Structure solution method | SAD |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.563 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | AutoSol |
| Refinement software | PHENIX (1.10.1_2155) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 18.270 | 18.270 | 1.970 |
| High resolution limit [Å] | 1.920 | 9.010 | 1.920 |
| Rmerge | 0.047 | 0.039 | 0.136 |
| Rmeas | 0.055 | 0.047 | 0.167 |
| Rpim | 0.029 | 0.025 | 0.095 |
| Total number of observations | 17100 | 159 | 766 |
| Number of reflections | 4744 | 48 | 275 |
| <I/σ(I)> | 25.9 | 49.1 | 8.2 |
| Completeness [%] | 97.8 | 89.6 | 84.5 |
| Redundancy | 3.6 | 3.3 | 2.8 |
| CC(1/2) | 0.998 | 0.997 | 0.974 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | sodium malonate, JED 2003, HEPES, alpha-chymotrypsin |
