8A1Z

Crystal structure of Phosphoserine phosphatase SerB from Mycobacterium avium in complex with 1-(2,4-dichlorophenyl)-3-hydroxyurea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9786
Spacegroup name	I 2 2 2
Unit cell lengths	68.600, 107.700, 132.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.590 - 2.280
R-factor	0.2076
Rwork	0.205
R-free	0.24570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3p96
RMSD bond length	0.008
RMSD bond angle	0.951
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.590	2.360
High resolution limit [Å]	2.280	2.280
Rmerge	0.116	1.718
Rmeas	0.120
Rpim	0.033	0.509
Number of reflections	22525	1985
<I/σ(I)>	13	1.38
Completeness [%]	98.8	88.62
Redundancy	13.1	11.7
CC(1/2)	0.999	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	0.1 M MES monohydrate pH 6.1, 16% PEG 6000, 0.2 M magnesium chloride hexahydrate