4ICY
Tracing the Evolution of Angucyclinone Monooxygenases: Structural Determinants for C-12b Hydroxylation and Substrate Inhibition in PgaE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-1 |
Synchrotron site | ESRF |
Beamline | ID14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-09-10 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 0.933 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 65.970, 171.040, 212.880 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.500 - 2.400 |
R-factor | 0.2015 |
Rwork | 0.198 |
R-free | 0.25927 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | native PgaE |
RMSD bond length | 0.009 |
RMSD bond angle | 1.341 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.500 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 23686 | |
Completeness [%] | 99.5 | 97.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 298 | 2.0M ammonium sulphate, 0.1M MES-buffer, 2% V/V 1,4-dioxane, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 298K |