6SUO

ERa_L536S (L536S/C381S/C471S,C530S) in complex with a tricyclic indole (compound 6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	106.180, 51.360, 82.780
Unit cell angles	90.00, 91.53, 90.00

Refinement procedure

Resolution	53.070 - 1.740
R-factor	0.223
Rwork	0.221
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.070	53.070	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.033	0.016	0.649
Rmeas	0.040	0.019	0.865
Rpim	0.021	0.010	0.565
Total number of observations	133682	1794	4100
Number of reflections	42899	550	2104
<I/σ(I)>	15.6	49.3	1.1
Completeness [%]	93.4	97.8	62.8
Redundancy	3.1	3.3	1.9
CC(1/2)	0.999	1.000	0.571

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG 3350, magnesium chloride