8JBP
Crystal structure of triosephosphate isomerase from Leishmania orientalis at 1.45 angstroms resolution with an arsenic atom bound at Cys57
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSRRC BEAMLINE TPS 05A |
Synchrotron site | NSRRC |
Beamline | TPS 05A |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-12-10 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 0.99987 |
Spacegroup name | P 1 2 1 |
Unit cell lengths | 39.700, 79.353, 83.114 |
Unit cell angles | 90.00, 101.24, 90.00 |
Refinement procedure
Resolution | 19.740 - 1.450 |
R-factor | 0.1636 |
Rwork | 0.162 |
R-free | 0.19047 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.789 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.8.3) |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.480 |
High resolution limit [Å] | 1.450 | 3.940 | 1.450 |
Rmerge | 0.226 | 0.063 | 1.316 |
Rmeas | 0.247 | 0.069 | 1.472 |
Rpim | 0.099 | 0.027 | 0.650 |
Number of reflections | 87903 | 4518 | 4318 |
<I/σ(I)> | 6.4 | 5.3 | |
Completeness [%] | 98.6 | 99 | 96.6 |
Redundancy | 5.9 | 6.4 | 4.1 |
CC(1/2) | 0.979 | 0.996 | 0.517 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | MICROBATCH | 5.7 | 291.15 | 18% PEG 8000 in 0.2M calcium acetate hydrate and 0.1M sodium cacodylate trihydrate pH5.9 |