4Z6X

The 1.68-angstrom crystal structure of acitive-site metal-free 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)	1.03
Spacegroup name	P 43 21 2
Unit cell lengths	86.694, 86.694, 106.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.896 - 1.680
R-factor	0.1389
Rwork	0.137
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3jxp
RMSD bond length	0.010
RMSD bond angle	1.204
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.900	28.900	1.710
High resolution limit [Å]	1.680	9.040	1.680
Rmerge	0.045	0.035	0.602
Rpim	0.023	0.019	0.331
Total number of observations	211169	1313	9024
Number of reflections	46746
<I/σ(I)>	18.2	35.8	2.3
Completeness [%]	99.4	90	96.1
Redundancy	4.5	4	4
CC(1/2)	0.998	0.996	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	285	PEG4000, NaCl, BisTris