8FVD

E coli. CTP synthase in complex with dF-dCTP (potassium malonate + 100 mM MgCl2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-20
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 2
Unit cell lengths	161.069, 110.013, 129.511
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.930 - 2.380
R-factor	0.2099
Rwork	0.209
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tkv
RMSD bond length	0.002
RMSD bond angle	0.439
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	REFMAC (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.000	2.470
High resolution limit [Å]	2.380	2.380
Rmerge	0.190	2.631
Rmeas	0.198	2.736
Rpim	0.054	0.747
Number of reflections	92195	9010
<I/σ(I)>	4.7	0.1
Completeness [%]	100.0	100
Redundancy	13.4	13.2
CC(1/2)	0.997	0.692

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	277	0.1 M TRIS-Cl pH 8.0 (room temperature), 5 mM magnesium chloride, 1.15 - 1.4 M ammonium sulfate, 15 mg/mL CTPS.