6ZOQ

Oestrogen receptor ligand binding domain in complex with compound 16

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	2020-01-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	106.350, 51.630, 85.450
Unit cell angles	90.00, 93.25, 90.00

Refinement procedure

Resolution	40.370 - 1.800
R-factor	0.205
Rwork	0.204
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6suo
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.370	40.360	1.850
High resolution limit [Å]	1.800	8.060	1.800
Rmerge	0.024	0.013	0.241
Rmeas	0.029	0.016	0.312
Rpim	0.015	0.008	0.195
Total number of observations		1573	5939
Number of reflections	41885	489	2686
<I/σ(I)>	22.2	50	3
Completeness [%]	97.6	92	85.2
Redundancy	3.2	3.2	2.2
CC(1/2)	1.000	0.999	0.905

Crystallization Conditions

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