6VHW

Klebsiella oxytoca NpsA N-terminal subdomain in complex with 3-hydroxybenzoyl-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	2019-03-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03322
Spacegroup name	P 1 21 1
Unit cell lengths	77.436, 60.284, 80.253
Unit cell angles	90.00, 101.01, 90.00

Refinement procedure

Resolution	78.780 - 1.830
R-factor	0.2025
Rwork	0.201
R-free	0.23120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vhu
RMSD bond length	0.007
RMSD bond angle	0.913
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]	78.780	1.870
High resolution limit [Å]	1.830	1.830
Rmeas	0.103	2.354
Rpim	0.039	0.890
Number of reflections	60901	3129
<I/σ(I)>	10.8
Completeness [%]	95.2	98.5
Redundancy	6.7	6.8
CC(1/2)	0.998	0.320

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