4YWR

Structure of a putative phosphomethylpyrimidine kinase from Acinetobacter baumannii in non-covalent complex with pyridoxal phosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2015-03-12
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
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	46.181 - 1.650
R-factor	0.1579
Rwork	0.157
R-free	0.17610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yl5
RMSD bond length	0.006
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (dev_1980)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.044	0.020	0.487
Rmeas	0.046	0.020	0.602
Total number of observations	595561
Number of reflections	37353	489	2194
<I/σ(I)>	45	152.37	2.23
Completeness [%]	98.1	99.6	78.8
CC(1/2)	1.000	1.000	0.736

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; crystal soaked for 2h in reservoir solution with 5mM Pyridoxal phosphate, tray 261062, puck hml12-2; cryo: 20% EG