7E11

Crystal structure of PKAc-PLN R9C complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2018-03-31
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	50.910, 104.883, 168.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.189 - 3.430
R-factor	0.2624
Rwork	0.257
R-free	0.31680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cpk
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3247)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.510
High resolution limit [Å]	3.430	9.350	3.450
Rmerge	0.165	0.094	0.738
Rmeas	0.182	0.105	0.808
Rpim	0.075	0.046	0.323
Number of reflections	6110	337	273
<I/σ(I)>	6.2
Completeness [%]	96.8	92.6	98.2
Redundancy	5.4	4.9	5.7
CC(1/2)		0.994	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	0.1 M HEPES, pH 7.5 25% PEG 3350, 0.2 M MgCl2