7SI4

CRYSTAL STRUCTURE OF EED WITH MRTX-2219

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	57.658, 85.279, 91.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.280 - 1.900
R-factor	0.1736
Rwork	0.172
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jzh
RMSD bond length	0.005
RMSD bond angle	0.738
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.960
High resolution limit [Å]	1.900	1.900
Number of reflections	30316	728
<I/σ(I)>	15.4
Completeness [%]	83.4
Redundancy	4.5
CC(1/2)	0.970	0.370

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	3.5 M Sodium Formate, 50 mM 0.1 M Hepes pH 7.0