6W7S

Ketoreductase from module 1 of the 6-deoxyerythronolide B synthase (KR1) in complex with antibody fragment (Fab) 2G10

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	2019-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	80.148, 129.532, 208.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.360 - 2.250
R-factor	0.1819
Rwork	0.179
R-free	0.23170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fr0
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (dev_3908)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.360	39.360	2.320
High resolution limit [Å]	2.249	9.270	2.250
Rmerge	0.270	0.058	2.006
Rmeas	0.281	0.060	2.082
Rpim	0.075	0.017	0.554
Total number of observations		10687	61612
Number of reflections	51949	824	4419
<I/σ(I)>	8.7	29	1.6
Completeness [%]	99.9	98.9	99.2
Redundancy	13.7	13	13.9
CC(1/2)	0.995	0.999	0.681

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	285.15	0.1 M MES, pH 6.5, 15% PEG6000, 5% MPD