3BQF
Structure of the central domain (MsrA) of Neisseria meningitidis PilB (complex with a substrate)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X11 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-12-15 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.81 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.933, 50.305, 66.556 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.800 - 2.240 |
| Rwork | 0.185 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bqe |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.280 |
| High resolution limit [Å] | 2.220 | 2.240 |
| Rmerge | 0.078 | 0.265 |
| Number of reflections | 7491 | |
| <I/σ(I)> | 15.3 | 4.24 |
| Completeness [%] | 97.5 | 99.7 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch-under-oil | 9 | 293 | 1 volume of 30% PEG 550 MME, 0.1M Bicine pH 9.0, 0.1M NaCl, mixed with 1 volume of 50mM TRIS HCl, 2mM EDTA pH 8, 18mg/mL protein + 200mM AcMet(R,S)SONHMe, microbatch-under-oil, temperature 293K |
