7TWZ

Crystal Structure of NADP-linked putative oxidoreductase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	83.150, 89.100, 89.710
Unit cell angles	119.63, 90.13, 92.13

Refinement procedure

Resolution	44.920 - 2.100
R-factor	0.1834
Rwork	0.183
R-free	0.21660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r9o
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MoRDa
Refinement software	PHENIX (4438)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.920	44.920	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.053	0.021	0.319
Rmeas	0.071	0.029	0.429
Total number of observations	270116
Number of reflections	123745	1355	9125
<I/σ(I)>	11.6	29.87	2.51
Completeness [%]	94.5	91.4	94.4
Redundancy	2.183	2.14	2.004
CC(1/2)	0.997	0.997	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Protein at 30 mg/mL was mixed 1:1 (0.2 uL protein and 0.2 uL precipitant) with 85 mM sodium citrate/HCl pH 8.5, 25.5% (w/v) PEG4000, 15% glycerol, and 170 mM sodium acetate (JCSG TOP96 A11). Cryo: Direct. Puck: wnf8-9