5DI4

Two divalent metal ions and conformational changes play roles in the hammerhead ribozyme cleavage reaction-WT ribozyme in Mn2+ at low pH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.5011
Spacegroup name	C 2 2 21
Unit cell lengths	80.169, 85.923, 104.258
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.215 - 2.948
R-factor	0.2118
Rwork	0.209
R-free	0.23300
RMSD bond length	0.001
RMSD bond angle	0.388
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.990
High resolution limit [Å]	2.940	2.940
Rmerge	0.076
Number of reflections	14606
<I/σ(I)>	36.9	7.7
Completeness [%]	99.8	100
Redundancy	14.2	37.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	33 % MPD, 0.4 M potassium chloride, 50 mM potassium acetate pH 5.0, 10 mM MgCl2 and 0.5mM spermine