6U4Q
Carbonic anhydrase 2 in complex with SB4197
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-08-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97750 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.342, 41.226, 72.096 |
Unit cell angles | 90.00, 104.25, 90.00 |
Refinement procedure
Resolution | 29.085 - 1.306 |
R-factor | 0.152 |
Rwork | 0.151 |
R-free | 0.16650 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.093 |
Data scaling software | Aimless (0.5.32) |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.940 | 34.940 | 1.330 |
High resolution limit [Å] | 1.306 | 7.150 | 1.310 |
Rmerge | 0.049 | 0.032 | 0.589 |
Rmeas | 0.053 | 0.034 | 0.666 |
Rpim | 0.020 | 0.013 | 0.301 |
Total number of observations | 2384 | 7363 | |
Number of reflections | 54433 | 388 | 1639 |
<I/σ(I)> | 21.2 | 54.7 | 2.3 |
Completeness [%] | 92.9 | 98.8 | 56.5 |
Redundancy | 6.6 | 6.1 | 4.5 |
CC(1/2) | 0.999 | 0.999 | 0.776 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 1.6 M sodium citrate, 50 mM Tris |