6FJJ
Joint neutron and x-ray crystal structure of human carbonic anhydrase IX mimic (saccharin).
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | NUCLEAR REACTOR |
Source details | FRM II BEAMLINE BIODIFF |
Synchrotron site | FRM II |
Beamline | BIODIFF |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2015-11-19 |
Detector | MAATEL BIODIFF |
Wavelength(s) | 2.67 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.530, 41.830, 72.700 |
Unit cell angles | 90.00, 104.04, 90.00 |
Refinement procedure
Resolution | 26.961 - 2.000 |
R-factor | 0.2073 |
Rwork | 0.205 |
R-free | 0.23050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4riv |
RMSD bond length | 0.012 |
RMSD bond angle | 1.302 |
Data reduction software | XDS |
Data scaling software | XDS |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.070 | 1.230 |
High resolution limit [Å] | 2.000 | 2.000 | 1.200 |
Rmerge | 0.220 | 0.645 | |
Number of reflections | 15763 | ||
<I/σ(I)> | 3.7 | ||
Completeness [%] | 92.2 | ||
Redundancy | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 1.2 M sodium citrate, 100 mM Tris pH 8.5 |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 1.2 M sodium citrate, 100 mM Tris pH 8.5 |