3TMJ
Joint X-ray/neutron structure of human carbonic anhydrase II at pH 7.8
Experimental procedure
Experimental method | LAUE |
Source type | NUCLEAR REACTOR |
Source details | OTHER |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 2010-08-01 |
Detector | PCS neutron detector |
Wavelength(s) | 0.60-7.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.830, 41.700, 72.920 |
Unit cell angles | 90.00, 104.58, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.000 |
Rwork | 0.280 |
R-free | 0.29380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ili |
RMSD bond length | 0.983 |
RMSD bond angle | 0.005 |
Data reduction software | d*TREK ((neutron)) |
Data scaling software | SCALA ((neutron)) |
Phasing software | nCNS |
Refinement software | nCNS |
Data quality characteristics
Overall | Inner shell | |
Low resolution limit [Å] | 20.000 | 1.710 |
High resolution limit [Å] | 2.000 | 1.650 |
Rmerge | 0.147 | |
Number of reflections | 14236 | |
<I/σ(I)> | 4 | |
Completeness [%] | 84.2 | 71.5 |
Redundancy | 1.67 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | 1.3 M sodium citrate, 100 mM Tris, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | 1.3 M sodium citrate, 100 mM Tris, pH 7.8, VAPOR DIFFUSION, SITTING DROP, temperature 293K |