3BMW
Cyclodextrin glycosyl transferase from Thermoanerobacterium thermosulfurigenes EM1 mutant S77P complexed with a maltoheptaose inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-3 |
Synchrotron site | ESRF |
Beamline | ID14-3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-09-23 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.931 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 73.791, 96.582, 115.241 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.480 - 1.600 |
R-factor | 0.14535 |
Rwork | 0.144 |
R-free | 0.16512 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1a47 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.076 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | REFMAC |
Refinement software | REFMAC (5.3.0022) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.500 | 1.690 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmerge | 0.100 | 0.190 |
Number of reflections | 102676 | |
<I/σ(I)> | 11.6 | 3.6 |
Completeness [%] | 94.2 | 72.7 |
Redundancy | 3.7 | 2.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 293 | 20% Ammonium sulfate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K |