4YL5

Structure of a putative phosphomethylpyrimidine kinase from Acinetobacter baumannii

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	2015-02-26
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	C 2 2 21
Unit cell lengths	58.820, 108.100, 88.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.410 - 1.700
R-factor	0.1609
Rwork	0.160
R-free	0.17670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c51
RMSD bond length	0.007
RMSD bond angle	1.071
Data scaling software	XDS
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: dev_1965))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.037	0.016	0.409
Rmeas	0.042	0.018	0.500
Total number of observations	141847
Number of reflections	31307	389	2162
<I/σ(I)>	23.94	59.3	2.39
Completeness [%]	99.2	96	92.6
Redundancy	4.5		3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	Microlytics MGSC1 screen, c8: 25% PEG 4000, 200mM ammonium citrate, 100mM Na citrate/HCl, pH 5.6; AcbaC.00867.a.B1.PW37632 at 22 mg/ml, tray 261062, puck pma4-8; cryo: 20% EG