6S6E

Crystal structure of the engineered ancestor of haloalkane dehalogenases and Renilla luciferase (AncHLD-RLuc I161_F162PinsL)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.86099
Spacegroup name	P 21 21 21
Unit cell lengths	44.714, 84.169, 160.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.094 - 2.001
R-factor	0.1718
Rwork	0.170
R-free	0.21380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6g75
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.094	45.090	2.050
High resolution limit [Å]	2.000	8.950	2.000
Rmerge	0.079	0.037	0.707
Rmeas	0.085	0.040	0.754
Rpim	0.029	0.014	0.257
Total number of observations		4304	25352
Number of reflections	41733	555	3014
<I/σ(I)>	15.3	41.7	2.7
Completeness [%]	99.8	99.5	98.5
Redundancy	8.7	7.8	8.4
CC(1/2)	0.999	0.999	0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	PEG 500MME, PEG 20000, sodium nitrate, sodium phosphate dibasic, ammonium sulphate