9ECS

C1B DOMAIN OF PROTEIN KINASE C IN COMPLEX WITH BRYOSTATIN-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	120
Detector technology	PIXEL
Collection date	2022-08-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97934
Spacegroup name	P 61
Unit cell lengths	57.184, 57.184, 32.475
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.520 - 0.990
R-factor	0.1045
Rwork	0.104
R-free	0.12030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.062
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.523	1.010
High resolution limit [Å]	0.990	0.990
Rmerge	0.073	0.261
Rpim	0.029	0.261
Number of reflections	30114	210
<I/σ(I)>	17.1
Completeness [%]	89.8	12.5
Redundancy	6.3
CC(1/2)	0.997	0.855

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; Edelfosine:DPC: 30 mM; Bryostatin-1: 3 mM