8ZF1

Crystal structure of a Chemo Triplet Photoenzyme (CTPe)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 32 1 2
Unit cell lengths	70.923, 70.923, 61.232
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.462 - 2.600
R-factor	0.2727
Rwork	0.271
R-free	0.30160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.037
RMSD bond angle	1.633
Data reduction software	autoPX
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.360	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.126	2.470
Rmeas	0.133	2.778
Rpim	0.042	1.132
Number of reflections	5561	662
<I/σ(I)>	10.5	2.1
Completeness [%]	99.9	99.2
Redundancy	10.9	10.8
CC(1/2)	0.919	0.387

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291.15	1.8 M NaH2PO4/K2HPO4, pH=8.2