5XIC
Crystal Structure of HasAp with Fe-5,10,15-triphenylporphyrin
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 | 2016-11-09 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.652, 83.460, 83.489 |
| Unit cell angles | 90.00, 89.95, 90.00 |
Refinement procedure
| Resolution | 19.480 - 1.450 |
| R-factor | 0.194 |
| Rwork | 0.193 |
| R-free | 0.21770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3w8o |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.480 |
| 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 | 1.500 |
| High resolution limit [Å] | 1.450 | 3.120 | 1.450 |
| Rmerge | 0.028 | 0.023 | 0.204 |
| Rmeas | 0.034 | 0.028 | 0.255 |
| Rpim | 0.019 | 0.015 | 0.151 |
| Total number of observations | 330905 | ||
| Number of reflections | 107752 | ||
| <I/σ(I)> | 16.6 | ||
| Completeness [%] | 96.2 | 97.4 | 80 |
| Redundancy | 3.1 | 3.2 | 2.4 |
| CC(1/2) | 0.998 | 0.914 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 15% v/v PEG 400, 50mM Tris-HCl (pH8.5), 50mM KPi buffer (pH7.0), 100mM MgCl2, 15% v/v PEG 400 |
