7PR5

Cocrystal of an RSL-N23H and sulfonato-thiacalix[4]arene - zinc complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	67.370, 129.400, 130.330
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.840 - 1.940
R-factor	0.1853
Rwork	0.183
R-free	0.22480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bt9
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.840	46.840	1.990
High resolution limit [Å]	1.940	8.660	1.940
Rmerge	0.127	0.038	1.848
Rmeas	0.132	0.040	1.923
Rpim	0.036	0.012	0.523
Total number of observations	1155816	12259	73731
Number of reflections	85149	1094	5773
<I/σ(I)>	14.8	49.1	1.4
Completeness [%]	99.4	99.5	92.4
Redundancy	13.6	11.2	12.8
CC(1/2)	0.999	1.000	0.582

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	16% PEG 3350, 200 mM tri-Sodium citrate pH 8.3, 60 mM zinc acetate