4MLT
Structure of a monodentate 3-hydroxy-4H-pyran-4-thione ligand bound to hCAII
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | ENRAF-NONIUS FR591 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-03-25 |
Detector | BRUKER SMART 6000 |
Wavelength(s) | 1.5478 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.145, 41.472, 72.029 |
Unit cell angles | 90.00, 104.19, 90.00 |
Refinement procedure
Resolution | 19.960 - 2.000 |
R-factor | 0.17589 |
Rwork | 0.172 |
R-free | 0.24088 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3ks3 |
RMSD bond length | 0.021 |
RMSD bond angle | 1.884 |
Data reduction software | APEX |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.960 | 2.051 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 15608 | |
Completeness [%] | 99.5 | 99.25 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 291 | 50 mM Tris, 3.0 M Ammonium Sulfate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K |