7Q0Q

Acetyltrasferase(3) type IIIa in complex with 3-N-methyl-nemycin B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	110
Detector technology	PIXEL
Collection date	2018-11-11
Detector	DECTRIS EIGER R 4M
Wavelength(s)	0.987
Spacegroup name	P 2 21 21
Unit cell lengths	64.590, 89.235, 103.248
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.870 - 1.960
R-factor	0.1918
Rwork	0.190
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ht0 7kes 6mb9 6np4
RMSD bond length	0.008
RMSD bond angle	1.038
Data reduction software	XDS (1.19.2_4158)
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.670	2.030
High resolution limit [Å]	1.960	1.960
Rmerge	0.174
Number of reflections	43209	3999
<I/σ(I)>	8.04
Completeness [%]	99.1
Redundancy	7.2
CC(1/2)	0.996	0.551

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	7-14% PEG 10,000, 0.1 M Na Acetate, 0.1 M Bis-Tris pH 5.5