4XX3
Renin in complex with (S)-1-(3-(benzylcarbamoyl)benzyl)-4-isopropyl-4-methyl-6-oxotetrahydropyrimidin-2(1H)-iminium
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E DW |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2009-05-27 |
Detector | RIGAKU RAXIS IV |
Wavelength(s) | 1.54178 |
Spacegroup name | P 21 3 |
Unit cell lengths | 142.020, 142.020, 142.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.340 - 2.400 |
R-factor | 0.2078 |
Rwork | 0.207 |
R-free | 0.22430 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2i4q |
RMSD bond length | 0.010 |
RMSD bond angle | 1.180 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.11.4) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 5.170 | 2.400 |
Rmerge | 0.100 | 0.047 | 0.701 |
Total number of observations | 123848 | ||
Number of reflections | 36678 | ||
<I/σ(I)> | 11.1 | 10 | |
Completeness [%] | 97.4 | 98.6 | 91.3 |
Redundancy | 3.4 | 3.7 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 295 | Reservoir 15% PEG3350, 625 mM NaCl and citrate buffer pH 4.6 |