1JIP
P450eryF(A245S)/ketoconazole
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 298 |
Detector technology | IMAGE PLATE |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 54.230, 80.490, 99.720 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 60.000 * - 2.000 |
R-factor | 0.19 * |
Rwork | 0.210 |
R-free | 0.23000 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | P450eryF without substrate |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 * | |
High resolution limit [Å] | 2.000 | |
Rmerge | 0.070 * | |
Total number of observations | 118088 * | |
Number of reflections | 29043 * | |
Completeness [%] | 97.6 * | 91.8 * |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | peg 4000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | PEG4000 | 22 (%(w/v)) | |
2 | 1 | reservoir | sodium acetate | 0.2 (M) | |
3 | 1 | reservoir | Tris-HCl | 0.1 (M) | pH8.5 |
4 | 1 | drop | ketoconazole | 0.400 (mM) |