6YJ3

Metala-Carborane di-propyl-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-27
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.5418
Spacegroup name	P 63
Unit cell lengths	100.479, 100.479, 42.468
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	87.020 - 1.550
R-factor	0.1343
Rwork	0.134
R-free	0.15450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6t7u
RMSD bond length	0.012
RMSD bond angle	1.535
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	87.020	87.020	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.029	0.020	0.228
Rmeas	0.031	0.021	0.290
Total number of observations	193261
Number of reflections	32294	433	651
<I/σ(I)>	36.32	86.28	3.39
Completeness [%]	90.2	98.9	24.8
Redundancy	5.984	8.367	1.12
CC(1/2)	1.000	1.000	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	290	50 MM TRIS-HCL, 1.6 M SODIUM CITRATE