7D32

The TBA-Pb2+ complex in P41212 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	27.301, 53.107, 152.492
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.447 - 1.707
R-factor	0.1898
Rwork	0.189
R-free	0.21460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d31
RMSD bond length	0.006
RMSD bond angle	0.918
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.146	0.079	0.432
Rmeas	0.159	0.084	0.520
Rpim	0.059	0.027	0.281
Total number of observations	137260
Number of reflections	24087	2715	2032
<I/σ(I)>	5.5
Completeness [%]	96.0	99.1	84.4
Redundancy	5.7	9	2.6
CC(1/2)		0.992	0.164

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