6EEB

Calmodulin in complex with malbrancheamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	49.113, 56.880, 116.781
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.173 - 1.960
R-factor	0.2192
Rwork	0.214
R-free	0.26310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hex
Data reduction software	DIALS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.930	38.930	2.010
High resolution limit [Å]	1.960	8.770	1.960
Rmerge	0.199	0.105	1.559
Rmeas	0.208	0.110	1.619
Rpim	0.057	0.032	0.434
Total number of observations		1719	11917
Number of reflections	12096	169	871
<I/σ(I)>	7.5	15.9	2.6
Completeness [%]	100.0	99.6	100
Redundancy	13.1	10.2	13.7
CC(1/2)	0.996	0.996	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris pH 8.5, 0.2 M MgCl2, 20% (w/v) PEG 8000