7KDY

Crystal structure of Streptomyces tokunonesis TokK with hydroxycobalamin, 5'-deoxyadenosine, methionine, and (2R)-pantetheinylated carbapenam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	84.503, 132.817, 155.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.185 - 1.939
R-factor	0.1572
Rwork	0.157
R-free	0.18750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	D_1000252295
RMSD bond length	0.004
RMSD bond angle	0.753
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.970
High resolution limit [Å]	1.939	1.940
Number of reflections	129910	6430
<I/σ(I)>	58.5
Completeness [%]	100.0
Redundancy	7.3
CC(1/2)	0.998	0.975

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M Lithium sulfate, 0.1 M Tris pH 8.5, and 18% PEG 8000