8BAD

Tpp80Aa1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	C 1 2 1
Unit cell lengths	133.827, 63.853, 107.292
Unit cell angles	90.00, 120.40, 90.00

Refinement procedure

Resolution	57.720 - 1.810
R-factor	0.1805
Rwork	0.179
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gp0 5foy
RMSD bond length	0.011
RMSD bond angle	1.338
Data reduction software	XDS
Data scaling software	xia2
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.730	57.760	1.840
High resolution limit [Å]	1.810	4.910	1.810
Rmeas	0.128	0.040	2.654
Rpim	0.048	0.015	1.020
Total number of observations		25947	23361
Number of reflections	71433	3689	3495
<I/σ(I)>	11.8	56.4	0.6
Completeness [%]	100.0	100	100
Redundancy	7	7	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	297	0.02M sodium/potassium phosphate 0.1M Bis-tris propane 20% w/v PEG3350