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,