4PIN
Ergothioneine-biosynthetic methyltransferase EgtD in complex with N,N-dimethylhistidine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-05-30 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 71.988, 74.757, 137.812 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.778 - 1.900 |
R-factor | 0.2 |
Rwork | 0.198 |
R-free | 0.24060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pim |
RMSD bond length | 0.003 |
RMSD bond angle | 0.790 |
Data scaling software | SCALA (3.3.21) |
Phasing software | REFMAC |
Refinement software | PHENIX ((phenix.refine: 1.8.4_1496)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.778 | 49.778 | 2.000 |
High resolution limit [Å] | 1.900 | 6.010 | 1.900 |
Rmerge | 0.031 | 0.674 | |
Rmeas | 0.105 | ||
Rpim | 0.047 | 0.017 | 0.335 |
Total number of observations | 294015 | 9329 | 42418 |
Number of reflections | 59396 | ||
<I/σ(I)> | 10.9 | 29.7 | 2.3 |
Completeness [%] | 100.0 | 99.2 | 100 |
Redundancy | 5 | 4.6 | 4.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 293 | 1.6 M sodium phosphate, 0.4 M dipotassium phosphate, 0.1 M sodium phosphate citrate, pH 4.2 |