7MDS

Crystal structure of AtDHDPS1 in complex with MBDTA-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.95
Spacegroup name	P 41 21 2
Unit cell lengths	94.470, 94.470, 181.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.295
Rwork	0.183
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vvi
RMSD bond length	0.007
RMSD bond angle	1.415
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	Auto-Rickshaw
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.430
High resolution limit [Å]	2.290	2.290
Rmerge	0.099	0.391
Rmeas	0.100	0.407
Number of reflections	37390	5768
<I/σ(I)>	27.85	7.92
Completeness [%]	99.4	0.966
Redundancy	13.1	12.8
CC(1/2)	0.999	0.978

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES pH 7.5, 0.1 M NaCl, 1.4 M (NH4)2SO4