7BAD

Crystal structure of PAFB in complex with p-sulfonato-calix[8]arene and zinc

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	2020-11-11
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.98013
Spacegroup name	H 3 2
Unit cell lengths	101.175, 101.175, 46.303
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	31.820 - 1.690
R-factor	0.231
Rwork	0.229
R-free	0.26710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6haj
RMSD bond length	0.009
RMSD bond angle	1.150
Data reduction software	pointless
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.820	31.820	1.780
High resolution limit [Å]	1.690	5.340	1.690
Rmerge	0.216	0.069	1.767
Rmeas	0.224	0.071	1.817
Rpim	0.056	0.017	0.421
Total number of observations	194217	6054	27234
Number of reflections	10271	350	1493
<I/σ(I)>	17.9	42.6	2.8
Completeness [%]	99.8	99.5	100
Redundancy	18.9	17.3	18.2
CC(1/2)	0.977	0.996	0.912

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293.15	0.1 M MES pH 6.5, 40% MPD, 5% PEG 8000