7EI0
Crystal structure of falcipain 2 from 3D7 strain
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 | MAR CCD 165 mm |
Wavelength(s) | 0.9795 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 115.550, 115.550, 240.891 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.688 - 3.400 |
R-factor | 0.2633 |
Rwork | 0.262 |
R-free | 0.28550 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bpf |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.2) |
Phasing software | PHASER |
Refinement software | PHENIX (1.14) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.480 | 48.480 | 3.670 |
High resolution limit [Å] | 3.400 | 9.000 | 3.400 |
Rmerge | 0.220 | 0.042 | 1.914 |
Rmeas | 0.228 | 0.043 | 1.989 |
Rpim | 0.061 | 0.012 | 0.539 |
Total number of observations | 319821 | 16962 | 63084 |
Number of reflections | 23265 | 1417 | 4661 |
<I/σ(I)> | 10.9 | 46.8 | 1.8 |
Completeness [%] | 100.0 | 99.3 | 100 |
Redundancy | 13.7 | 12 | 13.5 |
CC(1/2) | 0.998 | 0.999 | 0.714 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 300 | ethylene glycol, ammonium sulfate |