6O49
CRYSTAL STRUCTURE OF SMT FUSION PEPTIDYL-PROLYL CIS-TRANS ISOMERASE FROM BURKHOLDERIA PSEUDOMALLEI COMPLEXED WITH SF339
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-01-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97949 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.860, 33.600, 98.140 |
Unit cell angles | 90.00, 101.21, 90.00 |
Refinement procedure
Resolution | 48.130 - 1.850 |
R-factor | 0.171 |
Rwork | 0.168 |
R-free | 0.21100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | BE4 model |
RMSD bond length | 0.006 |
RMSD bond angle | 0.766 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX ((1.13_2998: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.130 | 1.900 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.089 | 0.398 |
Rmeas | 0.106 | 0.054 |
Number of reflections | 31913 | 405 |
<I/σ(I)> | 9.91 | 2.63 |
Completeness [%] | 97.4 | 80.4 |
Redundancy | 3.212 | 2.98 |
CC(1/2) | 0.994 | 0.995 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 289 | BupsA.00130.a.D21 (CID4597, SMT tag on, Batch 1264062) at 10.37mg/ml (in 25mM Tris, pH8.0, 200mM NaCl, 1% glycerol, 1mM TCEP buffer) was incubated with 2mM SF339_S (BSI5671). Crystals were produced by sitting drop vapor diffusion with an equal volume combination of the protein/ligand complex and a solution containing 100 mM MES pH 6.0, 200 mM Calcium chloride dehydrate, 20% PEG6000 (PACT B11). Crystal Tracking ID 297348b11, izs6-2 |