7E12

Crystal structure of PKAc-A11E complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	77.15
Detector technology	PIXEL
Collection date	2018-05-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	49.558, 69.372, 56.237
Unit cell angles	90.00, 101.97, 90.00

Refinement procedure

Resolution	35.176 - 2.796
R-factor	0.2079
Rwork	0.203
R-free	0.25180
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	2.830
High resolution limit [Å]	2.780	7.540	2.780
Rmerge	0.139	0.077	0.527
Rmeas	0.166	0.091	0.634
Rpim	0.089	0.049	0.350
Total number of observations	30744
Number of reflections	9259	489	454
<I/σ(I)>	4.7
Completeness [%]	99.7	98.8	99.6
Redundancy	3.3	3.3	3.1
CC(1/2)		0.990	0.740

Crystallization Conditions

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