6VHZ

Klebsiella oxytoca NpsA N-terminal subdomain in complex with anthranilyl-AMSN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 1 21 1
Unit cell lengths	77.013, 61.408, 80.518
Unit cell angles	90.00, 100.43, 90.00

Refinement procedure

Resolution	50.370 - 2.120
R-factor	0.2039
Rwork	0.203
R-free	0.22730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vhu
RMSD bond length	0.007
RMSD bond angle	0.811
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]	79.190	2.160
High resolution limit [Å]	2.120	2.120
Rmeas	0.060	0.861
Rpim	0.023	0.332
Number of reflections	38904	2036
<I/σ(I)>	17.5	2.2
Completeness [%]	92.1	97.6
Redundancy	6.7	6.6
CC(1/2)	0.999	0.852

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