8SBR

E coli. CTP synthase in complex with CTP (sodium malonate + 20 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	163.324, 106.782, 132.825
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	132.820 - 2.590
R-factor	0.2137
Rwork	0.212
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.450
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	163.740	2.640
High resolution limit [Å]	2.590	2.600
Rmerge	0.245	1.810
Rmeas	0.256	1.891
Rpim	0.075	0.546
Number of reflections	72255	3535
<I/σ(I)>	5.6
Completeness [%]	99.5	100
Redundancy	11.2	11.89
CC(1/2)	0.992	0.880

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