5K1Z
Joint X-ray/neutron structure of MTAN complex with p-ClPh-Thio-DADMe-ImmA
Experimental procedure
Experimental method | LAUE |
Source type | NUCLEAR REACTOR |
Source details | ORNL High Flux Isotope Reactor BEAMLINE CG4D |
Synchrotron site | ORNL High Flux Isotope Reactor |
Beamline | CG4D |
Temperature [K] | 293 |
Detector technology | IMAGE PLATE |
Collection date | 2015-07-24 |
Detector | MAATEL IMAGINE |
Wavelength(s) | 2.8-4.5 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 83.189, 83.189, 67.633 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 31.790 - 2.600 |
Rwork | 0.253 |
R-free | 0.28700 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.100 |
Data reduction software | HKL-3000 |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | nCNS (1.0.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 31.880 | 2.350 |
High resolution limit [Å] | 2.600 | 2.250 |
Rmerge | 0.532 | |
Number of reflections | 6426 | |
<I/σ(I)> | 3.3 | 2.5 |
Completeness [%] | 75.1 | 100 |
Redundancy | 3.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7 | 277.15 | 100 mM HEPES, pH 7.0, 28-30% w/v PEG550 MME, 50 mM magnesium chloride hexahydrate |
1 | EVAPORATION | 7 | 277.15 | 100 mM HEPES, pH 7.0, 28-30% w/v PEG550 MME, 50 mM magnesium chloride hexahydrate |