6JW9
Crystal structure of E-64 inhibited falcipain 2 from Plasmodium falciparum, strain 3D7
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | RRCAT INDUS-2 BEAMLINE PX-BL21 |
| Synchrotron site | RRCAT INDUS-2 |
| Beamline | PX-BL21 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-03-08 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97947 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 115.269, 115.269, 242.005 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.580 - 3.500 |
| R-factor | 0.2957 |
| Rwork | 0.294 |
| R-free | 0.32780 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3bpf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.023 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.2) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.580 | 48.580 | 3.780 |
| High resolution limit [Å] | 3.500 | 9.260 | 3.500 |
| Rmerge | 0.214 | 0.026 | 1.794 |
| Rmeas | 0.227 | 0.027 | 1.903 |
| Rpim | 0.074 | 0.009 | 0.628 |
| Total number of observations | 193056 | ||
| Number of reflections | 21387 | 1304 | 4299 |
| <I/σ(I)> | 11.7 | ||
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 9 | 8.4 | 8.7 |
| CC(1/2) | 0.998 | 1.000 | 0.689 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293 | 0.4 M Ammonium Sulfate, 0.1 M Sodium Citrate, 25% Ethylene Glycol, 5 mM MgSO4 |
