6ULW

Adenylation, ketoreductase, and pseudo Asub multidomain structure of a keto acid-selecting NRPS module

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-03-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979200
Spacegroup name	P 21 21 21
Unit cell lengths	141.660, 143.660, 431.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.110 - 3.400
R-factor	0.2299
Rwork	0.228
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB entries 4R0M 4iz6 4dg8 3tsy 3kxw 3g7s 3etc 2vsq 5d2e 4l4x 4j1q 4imp 4hxy 3slk 3qp9 3mjt 2z5l & 2FR1
RMSD bond length	0.004
RMSD bond angle	0.680
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	3.490
High resolution limit [Å]	3.400	3.400
Rmeas	0.123
Number of reflections	121921	15106
<I/σ(I)>	8.86	0.33
Completeness [%]	98.0	87
Redundancy	3.5	2.7
CC(1/2)	0.999	0.136

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.165 M sodium succinate, 0.24 % v/v PEG2000 MME, 0.02 M HEPES, 0.016 M sodium chloride, 5.9% v/v PEG3350, 0.104 M calcium acetate, 0.01 M phenol