8DOS

Crystal structure of Ferredoxin (flavodoxin):NADP(+) oxidoreductase 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 1
Unit cell lengths	47.240, 56.020, 56.110
Unit cell angles	106.69, 97.49, 83.40

Refinement procedure

Resolution	27.370 - 1.872
R-factor	0.1723
Rwork	0.171
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	0.97949
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (0.97949)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.481	53.481	1.904
High resolution limit [Å]	1.872	5.081	1.872
Rmerge	0.074	0.031	0.326
Rmeas	0.102	0.042	0.451
Rpim	0.070	0.029	0.310
Total number of observations	82827	4115	3906
Number of reflections	42132	2125	2038
<I/σ(I)>	7.9	19.9	2.2
Completeness [%]	93.9	94.7	91.5
Redundancy	2	1.9	1.9
CC(1/2)	0.994	0.996	0.794

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Morpheus A9: 20% (v/v) PEG 500 MME, 10% (w/v) PEG 20000, 100 mM Tris/BICINE, 30 mM MgCl2 and 30 mM CaCl2, KlpnC.00101.a.B1.PS38694 at 21.7 mg/mL, Tray: plate 12372 well A9 dro 2, Puck: PSL1202, Cryo: DIRECT