7E2V

Crystal structure of MaDA-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	83.028, 79.167, 95.011
Unit cell angles	90.00, 98.23, 90.00

Refinement procedure

Resolution	43.590 - 2.940
R-factor	0.2689
Rwork	0.267
R-free	0.30820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jqh
RMSD bond length	0.004
RMSD bond angle	0.926
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.590	3.000
High resolution limit [Å]	2.940	2.950
Rpim	0.090
Number of reflections	25940	1246
<I/σ(I)>	9.9
Completeness [%]	99.3
Redundancy	6.5
CC(1/2)		0.841

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291	10% 2-propanol, 0.1 M Bicine, pH 8.5, 30% PEG 1500