4Z7R

The 1.98-angstrom crystal structure of Zn(2+)-bound PqqB from Methylobacterium extorquens

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 1 21 1
Unit cell lengths	45.431, 51.991, 120.536
Unit cell angles	90.00, 95.49, 90.00

Refinement procedure

Resolution	21.788 - 1.982
R-factor	0.1771
Rwork	0.175
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.794
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]	50.000	50.000	2.010
High resolution limit [Å]	1.980	5.370	1.980
Rmerge	0.115	0.055	0.450
Rmeas	0.140	0.067	0.582
Rpim	0.078	0.038	0.366
Total number of observations	117845
Number of reflections	38935
<I/σ(I)>	9.3
Completeness [%]	99.4	96.9	96.9
Redundancy	3	3	2.1
CC(1/2)		0.990	0.706

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	298	20% PEG8000, 0.2M NaCl, Bis-Tris Propane pH7.0