6YNS

CaM-P458 complex (crystal form 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-07
Detector	DECTRIS PILATUS 300K
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	97.001, 106.974, 221.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	88.860 - 3.940
R-factor	0.2248
Rwork	0.222
R-free	0.28410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ctr
RMSD bond length	0.016
RMSD bond angle	1.734
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.860	4.079
High resolution limit [Å]	3.938	3.938
Rmerge	0.189	0.736
Rmeas	0.205	0.794
Number of reflections	21073	2063
<I/σ(I)>	8.15	3.03
Completeness [%]	99.5
Redundancy	6.6
CC(1/2)	0.997	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		300	0.2M of MgCl2 0.1M HEPES-HCl pH 7.5 25% (w/v) PEG3350