7NDR

Crystal structure of TphC in an open conformation

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	2020-01-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.976
Spacegroup name	C 1 2 1
Unit cell lengths	141.113, 81.269, 186.953
Unit cell angles	90.00, 109.55, 90.00

Refinement procedure

Resolution	70.480 - 1.970
R-factor	0.1842
Rwork	0.182
R-free	0.22150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x9t
RMSD bond length	0.013
RMSD bond angle	0.895
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.480	1.947
High resolution limit [Å]	1.880	1.880
Rmerge	0.225	2.175
Rmeas	0.244	2.350
Rpim	0.093	0.880
Number of reflections	161975	16108
<I/σ(I)>	6.9	0.56
Completeness [%]	99.4	95.4
Redundancy	6.9	7.1
CC(1/2)	0.992	0.838

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Morpheus B5 - 0.09M Halogens (0.3M Sodium fluoride; 0.3M Sodium bromide; 0.3M Sodium iodide) 0.1M Buffer System 2 pH 7.5 (1.0M 7.5 Sodium HEPES; MOPS (acid) ) 30% v/v precipitant mix 1 (40% v/v PEG 500* MME; 20 % w/v PEG 20000)