5ORM

Crystal structure of designed cPPR-Telo1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-11
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 21 21 21
Unit cell lengths	86.380, 87.100, 91.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.700 - 2.080
R-factor	0.243
Rwork	0.240
R-free	0.28000
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.150
Data reduction software	XDS
Data scaling software	Aimless (0.5.28)
Phasing software	autoSHARP
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.400	86.400	2.130
High resolution limit [Å]	2.080	9.300	2.080
Rmerge	0.111	0.091	1.411
Rmeas	0.117	0.096	1.581
Rpim	0.035	0.029	0.695
Number of reflections	40891	562	2415
<I/σ(I)>	9.9
Completeness [%]	96.9	99.9	79.8
Redundancy	10.5	10.4	4.9
CC(1/2)	0.998	0.995	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	100mM sodium acetate pH 4.6, 20mM calcium chloride, and 40% MPD