9RBP

Structure of an ancestral bifunctional dehalogenase-luciferase enzyme Anc238Loc, space group P21212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-02
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	78.643, 81.325, 93.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.844 - 2.199
R-factor	0.2355
Rwork	0.233
R-free	0.28980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.767
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	2.270
High resolution limit [Å]	2.199	2.200
Rmerge	0.207	3.027
Rmeas	0.215	3.152
Rpim	0.059	0.870
Total number of observations		33828
Number of reflections	31216	2652
<I/σ(I)>	11.3	1
Completeness [%]	99.9
Redundancy	13.2	12.8
CC(1/2)	0.998	0.409

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	MPD, PEG 1000, PEG3350, amino acids, MOPS, HEPES