5HQO
Crystal structure of IrCp*/I-Pd(allyl)-apo-rHLFr
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL38B1 |
Synchrotron site | SPring-8 |
Beamline | BL38B1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-08 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.104 |
Spacegroup name | F 4 3 2 |
Unit cell lengths | 180.877, 180.877, 180.877 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.930 - 1.810 |
R-factor | 0.18178 |
Rwork | 0.180 |
R-free | 0.22083 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1dat |
RMSD bond length | 0.022 |
RMSD bond angle | 2.057 |
Data reduction software | MOLREP |
Data scaling software | HKL-2000 |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 23.000 | 1.840 |
High resolution limit [Å] | 1.810 | 1.810 |
Rmerge | 0.076 | 0.293 |
Number of reflections | 23629 | |
<I/σ(I)> | 59.97 | 11.93 |
Completeness [%] | 99.9 | 100 |
Redundancy | 10.9 | 11.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | Ammonium sulphate, Cadmium sulphate |