5EAQ

Two active site divalent ion in the crystal structure of the hammerhead ribozyme bound to a transition state analog-Mn2+

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	2014-11-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.501
Spacegroup name	C 2 2 21
Unit cell lengths	81.251, 87.419, 105.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.429 - 3.201
R-factor	0.2499
Rwork	0.247
R-free	0.27770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5di2
RMSD bond length	0.007
RMSD bond angle	1.251
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX ((1.10_2155))
Refinement software	PHENIX ((1.10_2155))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.000
High resolution limit [Å]	2.950	2.950
Rmerge	0.196	0.636
Number of reflections	12773
<I/σ(I)>	139.7	19.4
Completeness [%]	99.4	97.2
Redundancy	6.3	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	273	50 mM Tris pH 8.2, 10 mM MgCl2, 32% MPD, 0.9 M KCl, 0.5 mM spermine 2 mM NH4VO3