8AA6

CAII in complex with meta-carboran-propylsulfonamid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	42.172, 41.432, 72.165
Unit cell angles	90.00, 104.33, 90.00

Refinement procedure

Resolution	40.890 - 1.150
R-factor	0.162
Rwork	0.162
R-free	0.18050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yzt
RMSD bond length	0.010
RMSD bond angle	1.584
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.890	40.890	1.210
High resolution limit [Å]	1.140	3.420	1.140
Rmerge	0.044	0.029	0.870
Rmeas	0.051	0.035	1.026
Total number of observations	315480
Number of reflections	86327	3354	13506
<I/σ(I)>	12.47	36.95	1.19
Completeness [%]	98.4	98	95.8
Redundancy	3.654	3.5	3.472
CC(1/2)	0.999	0.998	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	50 mM Tris 1.6 M Natrium Citrate