7PLD

Caulobacter crescentus xylonolactonase with (R)-4-hydroxy-2-pyrrolidone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-02-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	C 2 2 21
Unit cell lengths	87.747, 171.729, 79.254
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	78.140 - 1.700
R-factor	0.1956
Rwork	0.194
R-free	0.23430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gn7
RMSD bond length	0.006
RMSD bond angle	0.815
Data reduction software	XDS (Jan 26, 2018 (BUILT 20180808))
Data scaling software	XDS (Jan 26, 2018 (BUILT 20180808))
Phasing software	MR-Rosetta
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.980	1.700
High resolution limit [Å]	1.640	1.640
Rmerge	0.053	0.905
Rmeas	0.075	1.279
Rpim	0.053	0.905
Number of reflections	73394	6987
<I/σ(I)>	8.3	0.8
Completeness [%]	99.3	95.5
Redundancy	2	2
CC(1/2)	0.998	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	Ammonium sulfate, HEPES buffer