5C0T
Crystal structure of the mercury-bound form of MerB mutant D99S
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-21 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.075 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 38.061, 89.113, 51.824 |
Unit cell angles | 90.00, 100.79, 90.00 |
Refinement procedure
Resolution | 44.203 - 1.960 |
R-factor | 0.1673 |
Rwork | 0.164 |
R-free | 0.20840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3f0o |
RMSD bond length | 0.008 |
RMSD bond angle | 1.111 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.990 |
High resolution limit [Å] | 1.960 | 5.320 | 1.960 |
Rmerge | 0.089 | 0.048 | 0.779 |
Rmeas | 0.104 | 0.057 | 0.914 |
Rpim | 0.054 | 0.030 | 0.475 |
Total number of observations | 89865 | ||
Number of reflections | 24414 | ||
<I/σ(I)> | 8 | ||
Completeness [%] | 99.6 | 99.5 | 98.9 |
Redundancy | 3.7 | 3.7 | 3.6 |
CC(1/2) | 0.996 | 0.677 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 296 | 23 % polyethylene glycol 2000 MME, 0.2 M sodium acetate pH 5.5, 0.2 M potassium bromide. Before flash freezing, the same precipitant was used except 25 % polyethylene glycol 2000 MME was used as a cryo-protectant. |