8AAE

CAII in complex with para-carboran-propylsulfonamid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91488
Spacegroup name	P 1 21 1
Unit cell lengths	42.290, 41.670, 72.400
Unit cell angles	90.00, 104.23, 90.00

Refinement procedure

Resolution	40.993 - 1.150
Rwork	0.154
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yzt
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.150	3.430	1.150
Rmerge	0.052	0.029	1.120
Rmeas	0.057	0.032	1.227
Number of reflections	86320	3365	13658
<I/σ(I)>	14.26	50.75	1.33
Completeness [%]	98.8	98.6	97.3
Redundancy	6.434	6.232	5.909
CC(1/2)	0.999	0.999	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	50 mM Tris 1.6 M Natrium Citrate