4H3E
Crystal structure of a putative iron superoxide dismutase from Trypanosoma cruzi bound to iron
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-11 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.650, 75.680, 117.450 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.190 - 2.250 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.21220 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4f2n |
RMSD bond length | 0.012 |
RMSD bond angle | 1.407 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.1) |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.310 | |
High resolution limit [Å] | 2.250 | 10.060 | 2.250 |
Rmerge | 0.137 | 0.043 | 0.370 |
Number of reflections | 20226 | 272 | 1430 |
<I/σ(I)> | 13.4 | 32.36 | 5.99 |
Completeness [%] | 97.0 | 96.5 | 94.4 |
Redundancy | 7.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 289 | TrcrA.00198.b.B1 PS01521 at 23.05 mg/mL against JCSG+ screen condition G1: 0.1 M HEPES, pH 7.0, 30% Jeffamine ED-2001, crystal tracking ID 235439g1, unique puck ID gvr7-6, VAPOR DIFFUSION, SITTING DROP, temperature 289K |