6VHV

Klebsiella oxytoca NpsA 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	2019-03-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.03322
Spacegroup name	I 2 2 2
Unit cell lengths	74.689, 87.817, 165.778
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	68.100 - 2.890
R-factor	0.2198
Rwork	0.218
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vhu
RMSD bond length	0.004
RMSD bond angle	0.556
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]	68.100	2.950
High resolution limit [Å]	2.890	2.890
Rmeas	0.163	2.261
Rpim	0.063	0.858
Number of reflections	12516	605
<I/σ(I)>	9.4	0.9
Completeness [%]	99.9	100
Redundancy	6.5	6.8
CC(1/2)	0.997	0.412

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.6	296	well solution: 400 mM imidazole pH 6.6, 10% w/v PEG8000/10000/12000/20000, 2.5% w/v 1,3-dimethylimidazolium dimethyl phosphate protein solution (16 mg/mL): 10 mM HEPES pH 8.0, 25 mM NaCl, 0.4 mM TCEP, 5 mM 3HA-AMSN droplet: 2 uL protein solution, 1 uL well solution