7EMQ
Crystal Structure of HasAp Capturing Manganese Tetraphenylporphyrin
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 | 2018-12-18 |
| Detector | RAYONIX MX225-HS |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 41 |
| Unit cell lengths | 84.802, 84.802, 84.485 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.500 |
| R-factor | 0.1231 |
| Rwork | 0.121 |
| R-free | 0.16480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3ell |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.934 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0257) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.900 | 48.900 | 1.530 |
| High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
| Rmerge | 0.068 | 0.033 | 1.110 |
| Rmeas | 0.071 | 0.035 | 1.175 |
| Rpim | 0.018 | 0.009 | 0.375 |
| Total number of observations | 1380059 | 8743 | 40878 |
| Number of reflections | 95073 | 618 | 4337 |
| <I/σ(I)> | 24.4 | 75.4 | 2 |
| Completeness [%] | 99.6 | 99.3 | 93 |
| Redundancy | 14.5 | 14.1 | 9.4 |
| CC(1/2) | 1.000 | 0.999 | 0.624 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 10.5 | 293 | 100mM CAPS/NaOH (pH10.5), 1.2M Sodium phosphate monobasic/0.8M pottasium phosphate dibasic, 0.2M lithium sulfate |
