4Z60

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	108
Detector technology	CCD
Collection date	2014-02-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 43 21 2
Unit cell lengths	86.186, 86.186, 107.224
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.311 - 2.500
R-factor	0.1637
Rwork	0.161
R-free	0.21310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.806
Data reduction software	HKL-3000
Data scaling software	HKL-2000
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	2.540
High resolution limit [Å]	2.500	6.760	2.500
Rmerge	0.105	0.041	0.518
Rmeas	0.112	0.043	0.557
Rpim	0.037	0.015	0.200
Total number of observations	126826
Number of reflections	14603
<I/σ(I)>	8.2
Completeness [%]	99.9	99.8	100
Redundancy	8.7	8.6	7.5
CC(1/2)		0.999	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	11% PEG4000, 0.2M NaCl, 40uM ZnCl2, 0.1M Bis-Tris Propane