6QKB

Crystal structure of the beta-hydroxyaspartate aldolase of Paracoccus denitrificans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-09-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	66.598, 75.247, 157.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.027 - 1.701
R-factor	0.158
Rwork	0.158
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4v15
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.027	29.027	1.790
High resolution limit [Å]	1.701	5.380	1.701
Rmerge		0.045	0.858
Rmeas	0.145	0.050	0.931
Rpim	0.055	0.020	0.358
Number of reflections	87281	3001	12477
<I/σ(I)>	10.4	27.7	1.9
Completeness [%]	99.8	99.2	99
Redundancy	6.7	6.1	6.5
CC(1/2)	0.997	0.999	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.3	288	The protein (10 mg/mL) in buffer (25 mM Tris/HCl pH 8.0, 100 mM NaCl, 1 mM MgCl2, 0.01 mM PLP, 0.1 mM DTT) was mixed in a 1:1 ratio with crystallization condition (0.2 M ammonium chloride pH 6.3, 20% w/v polyethylene glycol 3,350).