4Z5Z

The 2.5-angstrom crystal structure of Mg(2+)-bound PqqB from Pseudomonas Putida

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	108
Detector technology	CCD
Collection date	2014-02-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	86.150, 86.150, 106.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.894 - 2.540
R-factor	0.19
Rwork	0.188
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.699
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.580
High resolution limit [Å]	2.540	6.870	2.540
Rmerge	0.144	0.086	0.472
Rmeas	0.156	0.092	0.522
Rpim	0.057	0.033	0.217
Total number of observations	84784
Number of reflections	13539
<I/σ(I)>	5.9
Completeness [%]	97.3	93.8	97.1
Redundancy	6.3	7	4.9
CC(1/2)		0.986	0.687

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	11% PEG4000, 0.2M NaCl, 1mM MgCl2, 1mM Malic acid, 0.1M Bis-Tris Propane