7KO6

C1B domain of Protein kinase C in complex with ingenol-3-angelate and phosphocholine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	120
Detector technology	PIXEL
Collection date	2020-09-22
Detector	Bruker PHOTON II
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	34.384, 25.909, 57.731
Unit cell angles	90.00, 98.39, 90.00

Refinement procedure

Resolution	28.560 - 1.800
R-factor	0.1779
Rwork	0.176
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ptq
RMSD bond length	0.011
RMSD bond angle	2.187
Data reduction software	XDS
Data scaling software	SAINT
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.114	0.480
Number of reflections	4819	704
<I/σ(I)>	15.76	3.79
Completeness [%]	100.0	100
Redundancy	12.54

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	Screen condition: 0.2 M Ammonium acetate, 0.1 M Sodium phosphate, 30% Isopropanol, pH 6.8, Drop condition: Protein: 2 mM in MES pH 6.5, 150 mM KCl, Phosphatidylcholine: 20 mM, Ingenol-3-angelate: 2.5 mM