7R6H

RHCC in complex with o-carborane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-10-28
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	34.450, 55.920, 110.230
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	18.690 - 2.200
R-factor	0.2253
Rwork	0.222
R-free	0.26620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ybk
RMSD bond length	0.003
RMSD bond angle	0.389
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2-4158_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	18.690	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.069	0.171
Rmeas	0.084	0.208
Number of reflections	22224	5798
<I/σ(I)>	14.2	8
Completeness [%]	98.9	99.5
Redundancy	5.4	5.6
CC(1/2)	0.998	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M ammonium acetate, 0.05 M sodium cacodylate trihydrate, 10% v/v 2-propanol, 0.015 M magnesium acetate tetrahydrate