6O5G

Calmodulin in complex with isomalbrancheamide D

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)	0.9839
Spacegroup name	C 2 2 21
Unit cell lengths	50.858, 56.754, 117.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.876 - 1.890
R-factor	0.1912
Rwork	0.187
R-free	0.22550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hex
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.060	39.060	1.930
High resolution limit [Å]	1.890	9.070	1.890
Rmerge	0.086	0.055	0.559
Total number of observations	181550	1611	11737
Number of reflections	13939	157	866
<I/σ(I)>	18.3	38.6	5.2
Completeness [%]	99.8	99.6	100
Redundancy	13	10.3	13.6
CC(1/2)	0.998	0.996	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1 M Tris pH 8.5, 0.2 M MgCl2, 20% PEG 8000