3NI5
Carbonic anhydrase inhibitor: C1 family
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-05-03 |
Detector | OXFORD SAPPHIRE CCD |
Wavelength(s) | 1.54 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 41.790, 42.110, 72.020 |
Unit cell angles | 90.00, 104.40, 90.00 |
Refinement procedure
Resolution | 10.320 - 2.100 |
R-factor | 0.23135 |
Rwork | 0.229 |
R-free | 0.27182 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.013 |
RMSD bond angle | 1.762 |
Data reduction software | CrysalisPro (Oxford Diffraction2006) |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.200 |
High resolution limit [Å] | 2.100 | 2.100 |
Number of reflections | 13657 | |
<I/σ(I)> | 18.9 | 4 |
Redundancy | 2.7 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 277 | 100mM Tris.HCl pH 7.7-7.8, 2mM sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K |