5DOW

Solution of the Variably-Twinned Structure of a Novel Calmodulin-Peptide Complex in a Novel Configuration

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-01-27
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 32 1 2
Unit cell lengths	98.874, 98.874, 128.583
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.810 - 1.700
R-factor	0.09928
Rwork	0.097
R-free	0.14078
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.209
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.12)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.810	22.810	1.730
High resolution limit [Å]	1.700	8.990	1.700
Rmerge	0.107	0.070	0.333
Rpim	0.021
Total number of observations	1645262
Number of reflections	76360
<I/σ(I)>	22.1	35.8	2.9
Completeness [%]	96.5	93.9	67.6
Redundancy	21.5	26.9	3.1
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	ammonium sulfate, lithium sulfate, Tris/HEPES