9M7D

Crystal structure of AsDMS D333N mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000000
Spacegroup name	P 43 21 2
Unit cell lengths	97.032, 97.032, 405.183
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.182 - 2.300
R-factor	0.185786985739
Rwork	0.184
R-free	0.22628
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.013
RMSD bond angle	1.242
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220120)
Data scaling software	XDS (VERSION Jan 10, 2022 BUILT=20220120)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.182	2.382
High resolution limit [Å]	2.300	2.300
Number of reflections	87319	8539
<I/σ(I)>	15.12	1.61
Completeness [%]	100.0	100
Redundancy	13.2	13.9
CC(1/2)	0.999	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.72 M ammonium sulfate, 0.095 M MES-NaOH pH6.5, 0.005 M MES-NaOH pH7.0