5TCL

Thaumatin from 4.96 A wavelength data collection

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	43
Detector technology	PIXEL
Collection date	2016-03-04
Detector	DECTRIS PILATUS 12M
Wavelength(s)	4.95937
Spacegroup name	P 41 21 2
Unit cell lengths	57.769, 57.769, 150.512
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.933 - 3.201
R-factor	0.2032
Rwork	0.199
R-free	0.24570
Structure solution method	SAD
Starting model (for MR)	4zg3
RMSD bond length	0.003
RMSD bond angle	0.523
Data reduction software	XDS (May 1, 2016)
Data scaling software	XDS (May 1, 2016)
Phasing software	SHARP (2.8.5)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	150.608		3.390
High resolution limit [Å]	3.200	9.470	3.200
Rmerge	0.077	0.055	0.141
Number of reflections	7361
<I/σ(I)>	21.38	44.24	9.35
Completeness [%]	91.5	100	75.4
Redundancy	9.307	14.916	5.781
CC(1/2)	0.996	0.999	0.986

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	292	0.7 M K/Na Tartrate, 0.05 M ADA pH 6.8, 20% (v/v) glycerol