7KCU
Joint neutron/X-ray structure of Oxyferrous Dehaloperoxidase B
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] | 298 |
Detector technology | IMAGE PLATE |
Collection date | 2017-02-24 |
Detector | MAATEL IMAGINE |
Wavelength(s) | 2.8-4.6 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.830, 67.100, 69.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 17.484 - 2.215 |
R-factor | 0.2548 |
Rwork | 0.249 |
R-free | 0.30490 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 17.480 | 2.320 | 2.020 |
High resolution limit [Å] | 2.200 | 2.200 | 1.950 |
Rmerge | 0.135 | ||
Rmeas | 0.191 | ||
Rpim | 0.106 | 0.201 | 0.135 |
Number of reflections | 11267 | 1327 | 2077 |
<I/σ(I)> | 4.7 | ||
Completeness [%] | 79.3 | 65.6 | 98.4 |
Redundancy | 5.5 | 2.2 | 1.9 |
CC(1/2) | 0.938 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 277 | 2000 MPEG, ammonium sulfate, cacodylate |
1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 277 | 2000 MPEG, ammonium sulfate, cacodylate |