7ZP5

Crystal structure of designed photoenzyme EnT1.0

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	2022-02-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	C 1 2 1
Unit cell lengths	173.847, 43.397, 81.764
Unit cell angles	90.00, 93.98, 90.00

Refinement procedure

Resolution	81.570 - 1.540
R-factor	0.1968
Rwork	0.196
R-free	0.22310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i1c
RMSD bond length	0.011
RMSD bond angle	0.998
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.570	1.595
High resolution limit [Å]	1.540	1.540
Rmerge	0.058
Rmeas		0.950
Rpim		0.448
Number of reflections	89549	8084
<I/σ(I)>	17.22	0.67
Completeness [%]	98.8	89.62
Redundancy	6.5	4.3
CC(1/2)	0.998	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium sulfate, 0.1 M BIS-Tris, pH = 5.5, 25% w/v PEG 3350