3HLX

Crystal Structure of PqqC Active Site Mutant Y175F in Complex with PQQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-05-07
Detector	ADSC QUANTUM 210
Wavelength(s)	0.934
Spacegroup name	P 21 21 2
Unit cell lengths	71.607, 116.775, 68.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.700 - 1.300
R-factor	0.165
Rwork	0.164
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1otv
RMSD bond length	0.020
RMSD bond angle	1.708
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.1)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.700	37.700	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge	0.188	0.144	0.855
Total number of observations	802891	29426	41217
Number of reflections	124411
<I/σ(I)>	10.5	26.1	1.3
Completeness [%]	88.4	98.6	53.1
Redundancy	6.5	6.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M Ammonium sulfate, 0.1M BIS-TRIS pH 6.5, 25% w/v Polyethylene glycol 3350, vapor diffusion, sitting drop, temperature 293K