6NJ3
Thermostable variant of human carbonic anhydrase with ordered tetrazine 2.0 at site 233
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-02-08 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.144, 69.083, 81.106 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.550 - 1.010 |
R-factor | 0.102 |
Rwork | 0.100 |
R-free | 0.12500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ca2 |
RMSD bond length | 0.011 |
RMSD bond angle | 0.955 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHENIX |
Refinement software | PHENIX ((1.12_2829)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.560 | 1.040 |
High resolution limit [Å] | 1.010 | 1.010 |
Rmeas | 135.100 | |
Number of reflections | 115504 | 1987 |
<I/σ(I)> | 27.28 | 0.69 |
Completeness [%] | 97.6 | 86.6 |
Redundancy | 10.66 | 1.9 |
CC(1/2) | 0.390 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 278 | 0.2 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE TRIHYDRATE PH 4.6, 30% PEG 4000, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 278K |