8DOR

Crystal structure of Dihydropteridine reductase/oxygen-insensitive NAD(P)H nitroreductase from Klebsiella pneumoniae

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	2022-03-24
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97949
Spacegroup name	P 31
Unit cell lengths	56.826, 56.826, 257.568
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.470 - 1.350
R-factor	0.1346
Rwork	0.133
R-free	0.16170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1icr
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.210	49.210	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.101	0.027	1.140
Rmeas	0.106	0.028	1.197
Rpim	0.032	0.008	0.362
Total number of observations	2214463	27682	160267
Number of reflections	204417	2315	15206
<I/σ(I)>	13.5	49.1	2.1
Completeness [%]	100.0	99.9	99.9
Redundancy	10.8	12	10.5
CC(1/2)	0.999	1.000	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	JCSG+ D12: 16% (w/v) PEG 8000; 20% (v/v) glycerol, 0.04 M K2HPO4, KlpnC.20499.a.B1.PW39082 at 30 mg/mL, Tray: plate 12477 well D12 drop 2, Puck: PSL1107, Cryo: DIRECT