9SI5

Crystal structure of DoxA in complex with reaction intermediate DHD

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-18
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	101.873, 108.058, 179.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.890 - 2.540
Rwork	0.234
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.331
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	89.890	89.890	2.650
High resolution limit [Å]	2.540	8.800	2.540
Rmerge	0.304	0.111	2.090
Rmeas	0.359	0.133	2.563
Rpim	0.188	0.072	1.450
Number of reflections	32896	893	3805
<I/σ(I)>	2.9
Completeness [%]	99.4
Redundancy	6.6	6.3	5.3
CC(1/2)	0.874	0.670	0.472

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.1M MES pH6.0; 0.2M NH4Cl; 20% (w/v) PEG6000