Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Detector | RIGAKU RAXIS IV++ |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 92.302, 115.848, 171.904 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.190 - 2.100 |
Rwork | 0.205 |
R-free | 0.25400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3fhx |
RMSD bond length | 0.006 |
RMSD bond angle | 1.300 |
Data reduction software | d*TREK (9.2SSI) |
Data scaling software | d*TREK |
Phasing software | CNS |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 37.680 | 37.680 | 2.180 |
High resolution limit [Å] | 2.100 | 4.520 | 2.100 |
Rmerge | 0.032 | 0.014 | 0.241 |
Total number of observations | 18143 | 16065 | |
Number of reflections | 52989 | ||
<I/σ(I)> | 18.5 | 64.7 | 4.1 |
Completeness [%] | 98.1 | 90.1 | 98 |
Redundancy | 2.97 | 2.62 | 2.84 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 298 | 48-50% MPD, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K |