3RJ7
Human carbonic anhydrase II complexed with its inhibitor rhenium(I)triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-01-26 |
Detector | MARMOSAIC 225 mm CCD |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.243, 41.639, 72.107 |
Unit cell angles | 90.00, 104.55, 90.00 |
Refinement procedure
Resolution | 35.760 - 1.200 |
Rwork | 0.166 |
R-free | 0.19000 |
Structure solution method | AB INITIO |
Starting model (for MR) | 3IQK |
RMSD bond length | 0.018 |
RMSD bond angle | 0.033 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | SHELXL-97 |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 35.760 | 1.270 |
High resolution limit [Å] | 1.200 | 1.200 |
Rmerge | 0.306 | |
Number of reflections | 121548 | |
<I/σ(I)> | 15.88 | 4.71 |
Completeness [%] | 95.5 | |
Redundancy | 2.02 | 2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 2.4 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.0, 1 mM 4-hydroxymercuribenzoic acid, 5% v/v DMSO, 4 weeks at 298K, 2 weeks at 277K, 4 weeks again at 298K, VAPOR DIFFUSION, HANGING DROP |