7LEO

C1B domain of Protein kinase C in complex with diacylglycerol-lactone (AJH-836) and 1,2-diheptanoyl-sn-glycero-3-phosphocholine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	120
Detector technology	CCD
Collection date	2020-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 1 2 1
Unit cell lengths	83.388, 50.888, 37.485
Unit cell angles	90.00, 107.72, 90.00

Refinement procedure

Resolution	29.960 - 1.650
R-factor	0.2248
Rwork	0.224
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ptq
RMSD bond length	0.006
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.640	4.480	1.650
Rmerge	0.104	0.076	0.831
Rmeas	0.116	0.085	0.964
Rpim	0.049	0.037	0.479
Number of reflections	17721	920	882
<I/σ(I)>	7.4
Completeness [%]	98.5	98	98.1
Redundancy	5.4	5.4	3.7
CC(1/2)	0.993	0.992	0.568

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: 2.2 mM