7D31

The TBA-Pb2+ complex in P41212 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-12-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	P 41 21 2
Unit cell lengths	40.017, 40.017, 99.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.225 - 1.396
R-factor	0.1274
Rwork	0.126
R-free	0.14820
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.997
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.450
High resolution limit [Å]	1.396	3.020	1.400
Rmerge	0.109	0.078	0.381
Rmeas	0.113	0.081	0.436
Rpim	0.028	0.023	0.203
Number of reflections	16599	1766	1469
<I/σ(I)>	10.6
Completeness [%]	97.9	93.5	89.6
Redundancy	14.4	14.1	3.8
CC(1/2)		0.997	0.767

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	10% v/v MPD, 40 mM sodium cacodylate pH 7.0, 12 mM spermine tetra-HCl, and 80 mM sodium chloride