7B30

MST3 in complex with compound G-5555

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00004
Spacegroup name	C 1 2 1
Unit cell lengths	98.997, 58.846, 61.843
Unit cell angles	90.00, 92.92, 90.00

Refinement procedure

Resolution	39.640 - 2.100
R-factor	0.1784
Rwork	0.177
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zhp
RMSD bond length	0.008
RMSD bond angle	1.005
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.640	2.160
High resolution limit [Å]	2.100	2.100
Rpim	0.030	0.190
Number of reflections	20236	1341
<I/σ(I)>	12.6	3.6
Completeness [%]	97.0	79.3
Redundancy	6	4.7
CC(1/2)	0.997	0.881

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein solution: 10 mg/ml in buffer 25 mM HEPES pH 7.5, 200 mM NaCl, 5% glycerol and 0.5 mM TCEP. Reservoir: 10% PEG 6000, 0.1M HEPES pH 7.0.