5US8

2.15 Angstrom Resolution Crystal Structure of Argininosuccinate Synthase from Bordetella pertussis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 64
Unit cell lengths	94.453, 94.453, 188.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.460 - 2.150
R-factor	0.15812
Rwork	0.156
R-free	0.20032
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k92
RMSD bond length	0.009
RMSD bond angle	1.381
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.077	0.759
Rpim	0.031	0.298
Number of reflections	51703	2558
<I/σ(I)>	23.3	2.7
Completeness [%]	99.9	100
Redundancy	7.3	7.3
CC(1/2)		0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	Protein: 10.6 mg/ml, 0.01M Tris HCl (pH 8.3), ATP, Mg; Screen: Classics II (G8), 0.2M Ammonium acetate, 0.1 HEPES (pH 7.5), 25% (w/v) PEG 3350