7ZP6

Crystal structure of evolved photoenzyme EnT1.3

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	2022-01-28
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	50.894, 75.596, 78.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.660 - 1.900
Rwork	0.169
R-free	0.21330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i1c
RMSD bond length	0.005
RMSD bond angle	0.897
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.660	1.968
High resolution limit [Å]	1.900	1.900
Rmerge		0.873
Number of reflections	24554	2405
<I/σ(I)>	8.95	1.81
Completeness [%]	100.0	99.92
Redundancy	13.4	13.8
CC(1/2)	0.996	0.872

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M Ammonium chloride, 0.1 M HEPES, pH = 7.0, 20% w/v PEG 6000