7Y3V

Crystal structure of CdpNPT in complex with harmane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-1A
Synchrotron site	Photon Factory
Beamline	BL-1A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-03
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.048000
Spacegroup name	P 21 21 21
Unit cell lengths	84.655, 157.237, 161.897
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.940 - 2.430
R-factor	0.2374
Rwork	0.217
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7xvj
RMSD bond length	0.002
RMSD bond angle	0.496
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.940	2.480
High resolution limit [Å]	2.430	2.430
Rmerge	0.150	1.049
Rmeas	0.171	1.190
Rpim	0.081	0.557
Number of reflections	157188	4449
<I/σ(I)>	11.6	2.2
Completeness [%]	100.0	100
Redundancy	8.4	8.8
CC(1/2)	0.996	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M ammonium phosphate dibasic, 20% (w/v) PEG3350