5C34

Constitutively active Sin recombinase cataltyic domain - I100T/Q115R

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	77
Detector technology	CCD
Collection date	2013-12-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	P 65 2 2
Unit cell lengths	74.010, 74.010, 181.950
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.263 - 2.655
R-factor	0.294
Rwork	0.293
R-free	0.30660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pkz
RMSD bond length	0.004
RMSD bond angle	0.765
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((phenix.refine: dev_1951))
Refinement software	PHENIX (dev_1951)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.610
High resolution limit [Å]	2.570	6.970	2.570
Rmerge	0.094	0.081
Rmeas	0.098	0.085
Rpim	0.028	0.023	0.500
Total number of observations	123147
Number of reflections	9886
<I/σ(I)>	10.1
Completeness [%]	98.6	94.8	88.4
Redundancy	12.5	10.3	8.6
CC(1/2)		0.997	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	292	10mM DTT, 50mM HEPES, pH 7.0, 1.92 M AmSO4, 8% PEG 400, 10% propylene glycol