7LF3

C1B domain of Protein kinase C in complex with diacylglycerol-lactone AJH-836

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	120
Detector technology	PIXEL
Collection date	2020-12-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	34.913, 25.943, 57.642
Unit cell angles	90.00, 92.57, 90.00

Refinement procedure

Resolution	28.790 - 1.130
R-factor	0.1844
Rwork	0.183
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ptq
RMSD bond length	0.006
RMSD bond angle	0.942
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.790	28.790	1.150
High resolution limit [Å]	1.130	6.190	1.130
Rmerge	0.128	0.053	2.304
Rmeas	0.145	0.060	2.547
Rpim	0.065	0.028	1.063
Total number of observations		656	4615
Number of reflections	18593	132	842
<I/σ(I)>	15.5	42.6	0.6
Completeness [%]	95.6	97	86.6
Redundancy	5.7	5	5.5
CC(1/2)	0.975	0.988	0.396

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, 15% Isopropanol, pH 6.8; Drop condition: Protein: 2 mM in MES pH 6.5, 150 mM KCl, Phosphatidylcholine: 20 mM, AJH-836: 3 mM