7Z3D
XFEL structure of Class Ib ribonucleotide reductase dimanganese(II) NrdF in complex with oxidized NrdI from Bacillus cereus
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | FREE ELECTRON LASER |
Source details | SLAC LCLS BEAMLINE MFX |
Synchrotron site | SLAC LCLS |
Beamline | MFX |
Temperature [K] | 300 |
Detector technology | CCD |
Collection date | 2018-12-09 |
Detector | RAYONIX MX340-HS |
Wavelength(s) | 1.300734 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 61.438, 125.634, 144.997 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 24.170 - 2.000 |
R-factor | 0.1609 |
Rwork | 0.159 |
R-free | 0.19560 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bmo |
Data reduction software | cctbx.xfel |
Data scaling software | cctbx.xfel.merge |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.1_4122) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.590 | 2.034 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 38319 | 1881 |
<I/σ(I)> | 3.247 | 0.654 |
Completeness [%] | 99.9 | 100 |
Redundancy | 66.94 | 25.42 |
CC(1/2) | 0.989 | 0.320 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | BATCH MODE | 5 | 293 | 0.1 M MnCl2, 0.1 M sodium acetate 5.0, 5% PEG 6000 |