6WH9
Ketoreductase from module 1 of the 6-deoxyerythronolide B synthase (KR1) in complex with antibody fragment (Fab) 1D10
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-19 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.19499 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 186.030, 114.810, 186.140 |
Unit cell angles | 90.00, 96.53, 90.00 |
Refinement procedure
Resolution | 39.590 - 2.750 |
R-factor | 0.2305 |
Rwork | 0.228 |
R-free | 0.27090 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2fr0 |
RMSD bond length | 0.006 |
RMSD bond angle | 1.546 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 92.600 | 92.430 | 2.940 |
High resolution limit [Å] | 2.750 | 8.820 | 2.750 |
Rmerge | 0.071 | 0.034 | 0.994 |
Rmeas | 0.074 | 0.035 | 1.032 |
Rpim | 0.020 | 0.009 | 0.277 |
Number of reflections | 95801 | 3177 | 14053 |
<I/σ(I)> | 23.4 | ||
Completeness [%] | 97.6 | 99.7 | 99.9 |
Redundancy | 14 | 14.3 | 13.8 |
CC(1/2) | 1.000 | 0.999 | 0.913 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 285.15 | 1.9 M ammonium sulfate, 0.1 M Tris, pH 7.5 |