4Y0J
H/D exchanged human carbonic anhydrase II pH 6 room temperature neutron crystal structure.
Experimental procedure
Experimental method | LAUE |
Source type | NUCLEAR REACTOR |
Source details | LANSCE BEAMLINE PCS |
Synchrotron site | LANSCE |
Beamline | PCS |
Temperature [K] | 293 |
Detector technology | CCD |
Collection date | 2012-11-01 |
Detector | 3He-position sensitive detector. |
Wavelength(s) | 0.7 - 6.5 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.750, 41.680, 72.950 |
Unit cell angles | 90.00, 104.67, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.000 |
Rwork | 0.263 |
R-free | 0.29100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1tbt |
Data reduction software | d*TREK |
Data scaling software | SCALA |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.228 | 0.382 |
Number of reflections | 13799 | |
<I/σ(I)> | 4.5 | 1.5 |
Completeness [%] | 82.0 | 70 |
Redundancy | 2.7 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | Large drops 500 microliters in 9-well glass plate in sandwich box set-up. Crystals took 3 months to grow to maximal size. |