6XNS

C3_crown-05

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-09-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9999
Spacegroup name	P 2 21 21
Unit cell lengths	112.135, 145.250, 161.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.627 - 3.190
R-factor	0.272
Rwork	0.271
R-free	0.29560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Computational design model
Data reduction software	XDS (Jun 17, 2015)
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.690	48.690	3.310
High resolution limit [Å]	3.190	11.940	3.190
Rmerge	0.099	0.036	2.863
Rmeas	0.105	0.039	3.038
Rpim	0.035	0.014	1.006
Total number of observations	396324	6990	42129
Number of reflections	44776	950	4661
<I/σ(I)>	12.2	45.2	0.9
Completeness [%]	99.9	97.4	100
Redundancy	8.9	7.4	9
CC(1/2)	0.999	0.999	0.246

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293.15	JCSG core I condition E11 (0.1M MES pH 5.0, 20% MPD) plus an additional 20% MPD as a cryoprotectant.