7B34

MST3 in complex with compound MRIA12

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	99.262, 59.067, 61.795
Unit cell angles	90.00, 93.05, 90.00

Refinement procedure

Resolution	39.730 - 2.100
R-factor	0.1905
Rwork	0.189
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zhp
RMSD bond length	0.008
RMSD bond angle	0.914
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0627)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.730	2.160
High resolution limit [Å]	2.100	2.100
Rpim	0.042	0.477
Number of reflections	20791	1732
<I/σ(I)>	12.1	2.1
Completeness [%]	99.1	99.9
Redundancy	5.4	5.6
CC(1/2)	0.997	0.518

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, 0.5 mM TCEP. Reservoir: 14% PEG 6000, 0.1M HEPES pH 7.2.