7QVL

OESTROGEN RECEPTOR LIGAND BINDING DOMAIN IN COMPLEX WITH COMPOUND 38

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	2018-09-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97627
Spacegroup name	C 1 2 1
Unit cell lengths	106.330, 52.390, 85.990
Unit cell angles	90.00, 93.01, 90.00

Refinement procedure

Resolution	46.980 - 1.900
R-factor	0.207
Rwork	0.205
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6suo
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	AMoRE
Refinement software	BUSTER (2.11.6)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.980	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.081	2.882
Rmeas	0.097	3.496
Rpim	0.053	1.954
Total number of observations	118318
Number of reflections	36588	2502
<I/σ(I)>	8.8
Completeness [%]	97.7	91.5
Redundancy	3.2	3
CC(1/2)	0.995	0.504

Crystallization Conditions

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