7TMG
Crystal Structure of NAD(P)H nitroreductase from Klebsiella pneumoniae (long b-axis)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-10-19 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 67.577, 99.965, 63.864 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.420 - 1.900 |
R-factor | 0.1826 |
Rwork | 0.180 |
R-free | 0.22530 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3bm1 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.420 | 46.420 | 1.940 |
High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
Rmerge | 0.071 | 0.032 | 0.796 |
Total number of observations | 227902 | 2159 | 15018 |
Number of reflections | 34678 | 374 | 2208 |
<I/σ(I)> | 16.1 | 43.9 | 2.4 |
Completeness [%] | 99.6 | 98.5 | 99.9 |
Redundancy | 6.6 | 5.8 | 6.8 |
CC(1/2) | 0.999 | 0.999 | 0.779 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 291 | Berkeley C1: 25 %w/v PEG 3350, 0.2 M (NH4)2SO4, 0.1 M BIS-TRIS, KlpnC.17456.a.B1.PW39057 at 21 mg/mL, Tray: plate 12177 well C1 drop 1, Puck: PSL0413, Cryo: 80% crystallant and 20% PEG 200, |