9M7E

Crystal structure of AsDMS D333N mutant in complex with drimenyl phosphate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.030000
Spacegroup name	P 43 21 2
Unit cell lengths	97.437, 97.437, 403.197
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.367 - 2.900
R-factor	0.203722053666
Rwork	0.202
R-free	0.24273
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	AlphaFold
RMSD bond length	0.002
RMSD bond angle	0.423
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220820)
Data scaling software	XDS (VERSION Jan 10, 2022 BUILT=20220820)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0411)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	3.004
High resolution limit [Å]	2.900	2.900
Number of reflections	44369	4328
<I/σ(I)>	11.77	1.16
Completeness [%]	99.9	99.98
Redundancy	13.2	13.9
CC(1/2)	0.997	0.551

Crystallization Conditions

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