8FVC

E coli. CTP synthase in complex with dF-dCTP (potassium malonate + 5 mM MgCl2)

This is a non-PDB format compatible entry.

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	2022-01-21
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.3777
Spacegroup name	P 21 21 2
Unit cell lengths	165.796, 103.967, 131.888
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.700 - 2.281
Rwork	0.193
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tkv
RMSD bond length	0.002
RMSD bond angle	1.189
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.700	2.360
High resolution limit [Å]	2.280	2.280
Rmerge	0.141	1.150
Rmeas	0.147	1.243
Rpim	0.041	0.458
Number of reflections	103987	10148
<I/σ(I)>	9.7	0.8
Completeness [%]	99.9	98.8
Redundancy	12.4	7.11
CC(1/2)	0.994	0.629

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.