3T4V
Crystal Structure of AlkB in complex with Fe(III) and N-Oxalyl-S-(2-napthalenemethyl)-L-cysteine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E+ SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-11 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.5412 |
Spacegroup name | P 1 |
Unit cell lengths | 37.070, 39.234, 40.261 |
Unit cell angles | 76.33, 74.56, 65.28 |
Refinement procedure
Resolution | 22.994 - 1.732 |
R-factor | 0.1649 |
Rwork | 0.161 |
R-free | 0.20190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3t4h |
RMSD bond length | 0.011 |
RMSD bond angle | 1.486 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER (2.3.0) |
Refinement software | PHENIX (1.7.1_743) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.760 |
High resolution limit [Å] | 1.700 | 3.662 | 1.700 |
Rmerge | 0.107 | 0.097 | 0.282 |
Number of reflections | 20297 | ||
<I/σ(I)> | 23.4 | 10.414 | 2.852 |
Completeness [%] | 93.2 | 90.1 | 81.2 |
Redundancy | 4.4 | 5.7 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 25% PEG 3350, 0.2M ammonium sulfate, 0.1M tris-hydrochloride pH8.5, 2.2mM ammonium iron(II) sulfate, 1mM N-Oxalyl-S-(2-napthalenemethyl)-L-cysteine, VAPOR DIFFUSION, SITTING DROP, temperature 293K |