7R6H
RHCC in complex with o-carborane
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2020-10-28 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 34.450, 55.920, 110.230 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.690 - 2.200 |
R-factor | 0.2253 |
Rwork | 0.222 |
R-free | 0.26620 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ybk |
RMSD bond length | 0.003 |
RMSD bond angle | 0.389 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2-4158_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 18.690 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.069 | 0.171 |
Rmeas | 0.084 | 0.208 |
Number of reflections | 22224 | 5798 |
<I/σ(I)> | 14.2 | 8 |
Completeness [%] | 98.9 | 99.5 |
Redundancy | 5.4 | 5.6 |
CC(1/2) | 0.998 | 0.991 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.1 M ammonium acetate, 0.05 M sodium cacodylate trihydrate, 10% v/v 2-propanol, 0.015 M magnesium acetate tetrahydrate |