5C31

Constitutively active Sin recombinase catalytic domain reveals two rotational intermediates

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	77
Detector technology	CCD
Collection date	2014-07-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97945
Spacegroup name	P 21 21 21
Unit cell lengths	65.589, 152.719, 193.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.754 - 3.100
R-factor	0.2304
Rwork	0.227
R-free	0.28630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5c32
RMSD bond length	0.001
RMSD bond angle	0.354
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((phenix.refine: dev_1839))
Refinement software	PHENIX ((phenix.refine: dev_1839))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.140
High resolution limit [Å]	3.100	8.210	3.080
Rmerge	0.204	0.082
Rmeas	0.216	0.089
Rpim	0.102	0.034	0.909
Total number of observations	270396
Number of reflections	38364
<I/σ(I)>	11.8
Completeness [%]	99.1	100	99.4
Redundancy	7	6.5	6.7
CC(1/2)		0.996	0.311

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	200mM HEPES, pH 7.0, 1.35M (NH4)2SO4, 5% PEG 200, 1mM DTT, 5% propylene glycol