6MXW

Room-temperature structure of hydrogenated Tetdron (isomorph 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	300
Detector technology	IMAGE PLATE
Collection date	2018-03-20
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	71.730, 129.966, 98.725
Unit cell angles	90.00, 105.32, 90.00

Refinement procedure

Resolution	35.995 - 2.049
R-factor	0.1574
Rwork	0.155
R-free	0.20090
RMSD bond length	0.007
RMSD bond angle	0.967
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.120
High resolution limit [Å]	2.049	2.049
Rmerge	0.043	0.344
Number of reflections	97428	4211
<I/σ(I)>	74
Completeness [%]	96.0
Redundancy	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291.15	50 mM Tris pH 7.5, 0.15 M NaOAc, and 24% w/v polyethylene glycol 4,000