7D4U

ATP complex with double mutant cyclic trinucleotide synthase CdnD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-08
Detector	RAYONIX MX300HE
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	68.864, 118.221, 102.381
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.240 - 2.700
R-factor	0.1951
Rwork	0.192
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 7D4S
RMSD bond length	0.002
RMSD bond angle	0.648
Phasing software	CNS
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.113	0.633
Rpim	0.046	0.260
Number of reflections	11739	1142
<I/σ(I)>	17.1	2.9
Completeness [%]	99.7	99.2
Redundancy	6.9
CC(1/2)	0.961	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	5 mM ATP, 10 mM GTP, 10 mM MgCl2, 5% w/v 1-butyl-3-methylimidazolium chloride, pH 7.4, 20% w/v PEG 4000