6CAN

Prolyl oligopeptidase mutant S477C from Pyrococcus furiosus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	56.292, 178.764, 59.293
Unit cell angles	90.00, 104.35, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.197
Rwork	0.196
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bkl
RMSD bond length	0.008
RMSD bond angle	1.235
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.144	0.772
Rpim	0.071	0.440
Number of reflections	53493	4260
<I/σ(I)>	9.5	1.2
Completeness [%]	93.7	75
Redundancy	4.5	3.5
CC(1/2)	0.530

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	298	30% w/w PEG 8000 100 mM Tris pH 9.0