6WH9

Ketoreductase from module 1 of the 6-deoxyerythronolide B synthase (KR1) in complex with antibody fragment (Fab) 1D10

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.19499
Spacegroup name	C 1 2 1
Unit cell lengths	186.030, 114.810, 186.140
Unit cell angles	90.00, 96.53, 90.00

Refinement procedure

Resolution	39.590 - 2.750
R-factor	0.2305
Rwork	0.228
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fr0
RMSD bond length	0.006
RMSD bond angle	1.546
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.600	92.430	2.940
High resolution limit [Å]	2.750	8.820	2.750
Rmerge	0.071	0.034	0.994
Rmeas	0.074	0.035	1.032
Rpim	0.020	0.009	0.277
Number of reflections	95801	3177	14053
<I/σ(I)>	23.4
Completeness [%]	97.6	99.7	99.9
Redundancy	14	14.3	13.8
CC(1/2)	1.000	0.999	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	285.15	1.9 M ammonium sulfate, 0.1 M Tris, pH 7.5