8EE1

KS-AT didomain from module 2 of the 6-deoxyerythronolide B synthase in complex with antibody fragment AA5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 21 21 2
Unit cell lengths	249.370, 252.440, 63.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.620 - 2.700
R-factor	0.2262
Rwork	0.225
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6c9u
RMSD bond length	0.011
RMSD bond angle	1.265
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.620	39.620	2.770
High resolution limit [Å]	2.700	12.070	2.700
Rmerge	0.162	0.041	2.991
Rmeas	0.165	0.042	3.049
Total number of observations	2985709
Number of reflections	110267	1397	8137
<I/σ(I)>	17.97	68.94	1.66
Completeness [%]	98.3	96.2	98.7
Redundancy	27.077	24.639	26.322
CC(1/2)	0.999	1.000	0.599

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	Morpheus reagents (0.1 M Carboxylic Acids Mix, 0.1 M Buffer System 2, pH 7.0, 30.6 % v/v Precipitant Mix 2), Silver bullet reagents (0.004 M cadmium chloride hydrate, 0.004 M cobalt(II) chloride hexahydrate, 0.004 M copper(II) chloride dihydrate, 0.004 nickel(II) chloride hexahydrate, 0.02 M HEPES sodium, pH 6.8)