8DJF

Crystal structure of RPA3624, a beta-propeller lactonase from Rhodopseudomonas palustris, with active-site bound tetrahedral intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-11-10
Detector	RAYONIX MX300HE
Wavelength(s)	0.978720
Spacegroup name	P 32 2 1
Unit cell lengths	47.510, 47.510, 199.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.030 - 1.550
R-factor	0.1806
Rwork	0.178
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ris
RMSD bond length	0.010
RMSD bond angle	1.058
Data reduction software	XDS (VERSION Feb 5, 2021)
Data scaling software	XSCALE (VERSION Feb 5, 2021)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1-4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.030	38.030	1.590
High resolution limit [Å]	1.550	6.940	1.550
Rmerge	0.080	0.042	2.948
Rmeas	0.084	0.045	3.099
Number of reflections	38815	524	2796
<I/σ(I)>	13.3	33.09	1.2
Completeness [%]	99.6	96.5	99.1
Redundancy	10.427	7.781	10.46
CC(1/2)	0.999	0.997	0.643

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% PEG3350, 0.2 M NaCl, 0.1 M NaAcetate pH 4.5, crystals soaked 300 seconds in reservoir supplemented with 20% S-gamma valerolactone