6SQ0

ERa_L536S (L536S/C381S/C471S,C530S) in complex with a bridged tetracyclic indole (compound 8)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	106.110, 51.620, 83.690
Unit cell angles	90.00, 90.98, 90.00

Refinement procedure

Resolution	46.420 - 1.770
R-factor	0.196
Rwork	0.196
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.050	53.050	1.820
High resolution limit [Å]	1.770	7.920	1.770
Rmerge	0.050	0.023	0.682
Rmeas	0.060	0.028	0.821
Rpim	0.033	0.015	0.453
Total number of observations	141387	1567	10193
Number of reflections	43864	514	3238
<I/σ(I)>	12.9	33.3	1.7
Completeness [%]	98.9	94.4	99.7
Redundancy	3.2	3	3.1
CC(1/2)	0.998	0.999	0.545

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	PEG3350, magnesium chloride