4Z67

The 1.5-angstrom crystal structure of Mn(2+)-bound PqqB from Pseudomonas Putida

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	108
Detector technology	PIXEL
Collection date	2014-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 43 21 2
Unit cell lengths	86.327, 86.327, 107.064
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.350 - 1.500
R-factor	0.1444
Rwork	0.143
R-free	0.17430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.602
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.350	29.350	1.520
High resolution limit [Å]	1.500	8.200	1.500
Rmerge	0.065	0.038	0.914
Rpim	0.023	0.014	0.464
Total number of observations	567404	3805	14105
Number of reflections	65627
<I/σ(I)>	19	43.9	1.5
Completeness [%]	99.7	97.5	96
Redundancy	8.6	7.9	4.6
CC(1/2)	0.999	0.999	0.439

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	11% PEG4000, 0.2M NaCl, 1 mM MnCl2, 1 mM Malic acid, 0.1M Bis-Tris Propane pH6.7