6VHX

Klebsiella oxytoca NpsA N-terminal subdomain in complex with 3-hydroxyanthranilyl-AMSN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03322
Spacegroup name	P 1 21 1
Unit cell lengths	77.073, 60.233, 79.960
Unit cell angles	90.00, 101.55, 90.00

Refinement procedure

Resolution	60.790 - 1.700
R-factor	0.1925
Rwork	0.191
R-free	0.21740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vhw
RMSD bond length	0.008
RMSD bond angle	0.933
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.15_3459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.790	1.730
High resolution limit [Å]	1.700	1.700
Rmeas	0.101	2.322
Rpim	0.039	0.900
Number of reflections	73338	3912
<I/σ(I)>	11.9	0.8
Completeness [%]	92.9	100
Redundancy	6.6	6.6
CC(1/2)	0.999	0.366

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	well solution: 100 mM HEPES pH 7.5, 150 mM KBr, 30% w/v PEG3350 protein solution (15 mg/mL): 50 mM HEPES pH 8.0, 150 mM NaCl, 0.2 mM TCEP hanging drops: 1 uL protein solution, 1 uL well solution