9S7F

Crystal structure of DoxA in complex with substrate DOD

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	2023-04-13
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.873
Spacegroup name	C 2 2 21
Unit cell lengths	101.755, 107.708, 184.457
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.076 - 1.767
Rwork	0.194
R-free	0.22230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.325
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]	74.076	73.970	1.800
High resolution limit [Å]	1.767	9.680	1.770
Rmerge	0.069	0.048	1.128
Rmeas	0.089	0.064	1.478
Rpim	0.055	0.041	0.943
Number of reflections	97832	668	4565
<I/σ(I)>	9.3
Completeness [%]	99.0	98.5	94.6
Redundancy	4.6	4	4.7
CC(1/2)	0.986	0.940	0.278

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	0.1M Citrate pH5.0; 20% (w/v) PEG6000