7SWK
NAD/NADP-dependent betaine aldehyde dehydrogenase from Klebsiella pneumoniae subsp. pneumoniae
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2021-03-18 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 86.350, 165.690, 167.890 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.220 - 1.800 |
R-factor | 0.1468 |
Rwork | 0.146 |
R-free | 0.17450 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4cbb |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MoRDa |
Refinement software | PHENIX (1.20rc1_4392) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.220 | 40.220 | 1.850 |
High resolution limit [Å] | 1.800 | 8.050 | 1.800 |
Rmerge | 0.066 | 0.024 | 0.566 |
Rmeas | 0.073 | 0.027 | 0.619 |
Total number of observations | 673798 | ||
Number of reflections | 110953 | 1339 | 8148 |
<I/σ(I)> | 17.27 | 46.6 | 3.23 |
Completeness [%] | 99.7 | 97 | 99.9 |
Redundancy | 6.073 | 5.712 | 6.208 |
CC(1/2) | 0.999 | 0.999 | 0.934 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 287 | KlpnC.00252.a.B1.PW38989 [Barcode: 321954b11, PuckID: yis2-2, Cryo: Direct, BEAMLINE: APS21idf, Collected date: 07292021, Concentration: 10 mg/mL] 100 mM Sodium citrate tribasic / Hydrochloric Acid pH 5.6, 30.0% (v/v) MPD, 200 mM Ammonium acetate |