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 |