8C0U

1,6-anhydro-n-actetylmuramic acid kinase (AnmK) in complex with their natural substrates and products

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 63
Unit cell lengths	90.583, 90.583, 174.478
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.764 - 2.112
Rwork	0.230
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.849
Data reduction software	XDS (2022)
Data scaling software	STARANISO (v3.347 1-Sep-2022)
Phasing software	PHASER (7.1.016)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.764	2.190
High resolution limit [Å]	2.110	2.110
Rmerge	0.142
Rpim	0.041	0.785
Number of reflections	42080	2106
<I/σ(I)>	18.41	1.555
Completeness [%]	94.6	64
Redundancy	24.8
CC(1/2)	0.990	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	20% PEG 3350, Bis-Tris 0.1 M, pH 6.0, Li2SO4 0.2 M