9E56

TAD from Carmabin Biosynthetic Pathway with Disulfide between Cys2238 and Dephosphocoenzyme A - Crystal Form 2

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	2024-01-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	55.820, 72.867, 211.227
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.740 - 1.940
R-factor	0.1944
Rwork	0.194
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.793
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.740	2.009
High resolution limit [Å]	1.940	1.940
Rmerge	0.092	1.325
Number of reflections	64714	39309
<I/σ(I)>	11.24	1.43
Completeness [%]	99.8	99.89
Redundancy	5.9	6.2
CC(1/2)	0.997	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277.15	100 mM bis-tris propane pH 8.5, 75 mM sodium iodide, 22% PEG 3350