3ZPU
Design and Synthesis of P1-P3 Macrocyclic Tertiary Alcohol Comprising HIV-1 Protease Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | MAX II BEAMLINE I911-3 |
| Synchrotron site | MAX II |
| Beamline | I911-3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-03-19 |
| Detector | MARMOSAIC 225 mm CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 58.330, 86.120, 46.290 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.740 - 1.800 |
| R-factor | 0.18333 |
| Rwork | 0.181 |
| R-free | 0.22371 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | HIV-1 PROTEASE |
| RMSD bond length | 0.030 |
| RMSD bond angle | 2.059 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.000 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.110 | 0.410 |
| Number of reflections | 34063 | |
| Completeness [%] | 96.7 | 98.8 |
| Redundancy | 4.9 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 0.7 M NACL, 100 MM MES PH5.0 |
