7UF8

Structure of CtdP in complex with penicimutamide E and NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	166.759, 166.759, 195.382
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.360 - 2.500
R-factor	0.2251
Rwork	0.224
R-free	0.25800
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.939
Data reduction software	XDS (20210322)
Data scaling software	XDS
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.360	2.560
High resolution limit [Å]	2.500	2.500
Rmerge		2.790
Rmeas	0.174	2.850
Number of reflections	55814	16814
<I/σ(I)>	17.8	1.7
Completeness [%]	99.8	98.8
Redundancy	21.13
CC(1/2)	0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.75	293	0.1 M BisTris pH 6.75, 25% PEG monomethyl ether 2000, 0.1 M CaCl2