5EKM
Human Carbonic Anhydrase II complexed with a two-faced guest
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-07-23 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.282 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.310, 41.350, 72.040 |
Unit cell angles | 90.00, 104.06, 90.00 |
Refinement procedure
Resolution | 32.144 - 1.330 |
R-factor | 0.1432 |
Rwork | 0.142 |
R-free | 0.16660 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.165 |
Data reduction software | MOSFLM |
Data scaling software | Aimless (0.5.12) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 41.350 | 41.350 | 1.350 |
High resolution limit [Å] | 1.330 | 7.280 | 1.330 |
Rmerge | 0.059 | 0.047 | 0.223 |
Rpim | 0.023 | 0.020 | 0.087 |
Total number of observations | 400949 | 2312 | 18855 |
Number of reflections | 52885 | ||
<I/σ(I)> | 23.6 | 38.4 | 8.9 |
Completeness [%] | 95.3 | 96.2 | 91.7 |
Redundancy | 7.6 | 6.5 | 7.5 |
CC(1/2) | 0.999 | 0.996 | 0.977 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 294 | 50 mM Tris, pH 7.0, 1.3 M sodium citrate |