7B1U

Crystal structure of a shortened IpgC variant in complex with 3-(3,4-difluorophenyl)-1H,4H,6H,7H-imidazo[2,1-c][1,2,4]triazine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 32 2 1
Unit cell lengths	57.418, 57.418, 159.222
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.460 - 1.590
R-factor	0.1946
Rwork	0.193
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6scb
RMSD bond length	0.005
RMSD bond angle	0.758
Data reduction software	XDS (1.02)
Data scaling software	XDS (1.02)
Phasing software	PHASER (7.0.047)
Refinement software	PHENIX (1.16)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.680
High resolution limit [Å]	1.590	1.590
Number of reflections	41739	6654
<I/σ(I)>	11.4
Completeness [%]	99.5
Redundancy	5.5
CC(1/2)	1.000	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	25% PEG 4000, 0.05 M TRIS (pH 7.0), 0.3 M magnesium chloride