2V6G
Structure of Progesterone 5beta-Reductase from Digitalis Lanata in complex with NADP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARRESEARCH |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 78.590, 78.590, 178.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.340 - 2.300 |
R-factor | 0.175 |
Rwork | 0.171 |
R-free | 0.21200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | NADP FREE STRUCTURE |
RMSD bond length | 0.012 |
RMSD bond angle | 1.343 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.000 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.080 | 0.740 |
Number of reflections | 25629 | |
<I/σ(I)> | 26 | 4.6 |
Completeness [%] | 99.9 | 100 |
Redundancy | 14.3 | 14.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | CONTAINERLESS BATCH METHOD: 300 MICROL OF HIGH-DENSITY SILICON OIL WAS TRANSFERRED INTO A WELL OF A CELL CULTURE PLATE AND OVER-LAID WITH 500 MICROL OF REGULAR SILICON OIL. AT THE INTERFACE BETWEEN THE TWO LIQUIDS A DROPLET WAS DEPOSITED THAT WAS OBTAINED BY MIXING 0.4 MICROL OF H2O, 2.2 MICROL OF 5BETA-POR SOLUTION WITH NADP AND PROGESTERONE ADDED AND 1.8 MICROL OF A CRYSTALLIZATION SOLUTION CONSISTING OF 22.9 % MPD, 3.5 % PEG 8000, 0.05 M SODIUM ACETATE, 0.02 M CACL2, PH 5.8. |