7PLB

Caulobacter crescentus xylonolactonase with D-xylose

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	2018-10-22
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	C 2 2 21
Unit cell lengths	85.840, 170.950, 79.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	85.470 - 1.730
R-factor	0.1825
Rwork	0.181
R-free	0.21780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gn7
RMSD bond length	0.004
RMSD bond angle	0.692
Data reduction software	xia2 (0.5.655-g749651b0-dials-1.11)
Data scaling software	DIALS (1.11.4-g9c616a499-release)
Phasing software	MR-Rosetta
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	85.580	1.790
High resolution limit [Å]	1.730	1.730
Rmerge	0.049	0.719
Rmeas	0.069	1.017
Rpim	0.049	0.719
Number of reflections	61016	6025
<I/σ(I)>	9.2	1.1
Completeness [%]	100.0	99.9
Redundancy	2	2
CC(1/2)	0.998	0.564

Crystallization Conditions

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