6WF4

Crystal Structure of TerC Co-crystallized with Polyporic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-01-31
Detector	RAYONIX MX-300
Wavelength(s)	.97856
Spacegroup name	P 31 2 1
Unit cell lengths	97.176, 97.176, 29.393
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.810 - 1.970
R-factor	0.2024
Rwork	0.201
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d34
Data reduction software	DIALS (2.1.2)
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.590	48.590	2.010
High resolution limit [Å]	1.960	8.770	1.960
Rmerge	0.102	0.047	0.795
Rmeas	0.106	0.048	0.880
Rpim	0.026	0.012	0.358
Total number of observations	171889	2351	3227
Number of reflections	11538	154	712
<I/σ(I)>	15.2	46.6	1.5
Completeness [%]	99.2	99.5	88.4
Redundancy	14.9	15.3	4.5
CC(1/2)	0.999	1.000	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	298	20% v/v 2-Propanol, 0.1M MES, 20%w/v PEG MME 2000