7TMF

Crystal Structure of NAD(P)H nitroreductase from Klebsiella pneumoniae (short 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	68.855, 92.216, 63.444
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.170 - 1.970
R-factor	0.1884
Rwork	0.186
R-free	0.22950
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]	92.220	92.220	2.020
High resolution limit [Å]	1.970	9.030	1.970
Rmerge	0.099	0.034	0.962
Rmeas	0.107	0.037	1.047
Rpim	0.042	0.015	0.412
Total number of observations	188186	2171	12862
Number of reflections	29253	371	2009
<I/σ(I)>	12.4	34	2
Completeness [%]	100.0	99.8	99.9
Redundancy	6.4	5.9	6.4
CC(1/2)	0.998	0.997	0.806

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,