8FVE

E coli. CTP synthase in complex with CTP (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	2021-12-08
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.1271
Spacegroup name	P 21 21 2
Unit cell lengths	159.496, 109.737, 129.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.400 - 2.400
R-factor	0.1677
Rwork	0.167
R-free	0.19110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tkv
RMSD bond length	0.010
RMSD bond angle	1.073
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]	100.400	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.163	1.376
Rmeas	0.170	0.834
Rpim	0.047	0.390
Number of reflections	89213	17548
<I/σ(I)>	6.9	0.2
Completeness [%]	99.9	100
Redundancy	12.9	13.2
CC(1/2)	0.997	0.834

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.