7UKB

Ancestral reconstruction of a plant alpha/beta-hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-19
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.95372
Spacegroup name	P 43 21 2
Unit cell lengths	58.792, 58.792, 146.068
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.800 - 1.950
R-factor	0.1866
Rwork	0.184
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hta
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.690	48.690	1.990
High resolution limit [Å]	1.950	8.920	1.950
Rmerge	0.236	0.029	3.134
Rmeas	0.241	0.030	3.196
Rpim	0.047	0.006	0.617
Total number of observations	511574	5795	34144
Number of reflections	19665	273	1333
<I/σ(I)>	11	58.9	1
Completeness [%]	99.9	99.7	98
Redundancy	26	21.2	25.6
CC(1/2)	0.999	1.000	0.595

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293	25% w/v PEG 1500