4Z5Y

The 1.56-angstrom crystal structure of copper(II)-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	2014-10-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03
Spacegroup name	P 43 21 2
Unit cell lengths	86.202, 86.202, 106.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.300 - 1.561
R-factor	0.1373
Rwork	0.136
R-free	0.16570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.456
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.1)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.300	29.300	1.590
High resolution limit [Å]	1.560	8.550	1.560
Rmerge	0.081	0.092	0.812
Rpim	0.032	0.041	0.317
Total number of observations	438378	2508	20613
Number of reflections	57676
<I/σ(I)>	16.7	27.6	2.8
Completeness [%]	99.9	97.1	98.7
Redundancy	7.6	6	7.4
CC(1/2)	0.994	0.984	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	11% PEG4000, 0.2M NaCl, 25 uM CuCl2, 0.1M Bis-Tris Propane