5XIB
Crystal Structure of HasAp with Fe-5,15-Diphenylporphyrin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL26B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL26B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-09-28 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 61 |
| Unit cell lengths | 154.551, 154.551, 36.793 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 19.320 - 2.300 |
| R-factor | 0.1799 |
| Rwork | 0.178 |
| R-free | 0.22400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w8o |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.605 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
| High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
| Rmerge | 0.060 | 0.029 | 0.348 |
| Rmeas | 0.065 | 0.030 | 0.391 |
| Rpim | 0.026 | 0.009 | 0.174 |
| Total number of observations | 113803 | ||
| Number of reflections | 20401 | ||
| <I/σ(I)> | 16.1 | ||
| Completeness [%] | 89.7 | 100 | 89.8 |
| Redundancy | 5.6 | 10.4 | 4.6 |
| CC(1/2) | 1.000 | 0.909 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 50mM MES (pH6.0), 50mM KPi buffer (pH7.0), 500mM Potassium sodium tartrate |
