6CK0

Crystal Structure of Biotin Acetyl Coenzyme A Carboxylase Synthetase from Helicobacter pylori with bound Biotinylated ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	52.890, 57.080, 57.030
Unit cell angles	122.14, 94.73, 107.85

Refinement procedure

Resolution	47.950 - 2.250
R-factor	0.1752
Rwork	0.171
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3l1a
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MR-Rosetta
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.950	47.950	2.310
High resolution limit [Å]	2.250	10.060	2.250
Rmerge	0.048	0.022	0.452
Rmeas	0.055	0.026	0.523
Total number of observations	93167
Number of reflections	23767	270	1625
<I/σ(I)>	18.29	42.16	3.43
Completeness [%]	97.1	95.7	89.4
Redundancy	3.92	3.648	3.958
CC(1/2)	0.999	0.999	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	290	HepyC.19466.a.B1.PS38345 at 23.36 mg/ml was incubated with 6 mM MgCl2, ATP, and biotin, then mixed 1:1 with JCSG+(b1): 0.1 M sodium citrate tribasic/ citric acid, pH=4.0, 0.8 M ammonium sulfate. Crystal cryoprotected with 25% ethylene glycol. Tray: 295125b1, puck: xga0-9