3R1H

Crystal structure of the Class I ligase ribozyme-substrate preligation complex, C47U mutant, Ca2+ bound

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	CCD
Collection date	2009-08-08
Detector	ADSC QUANTUM 315
Spacegroup name	P 1
Unit cell lengths	58.690, 70.011, 71.858
Unit cell angles	99.85, 99.73, 103.65

Refinement procedure

Resolution	30.000 - 3.150
Rwork	0.212
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hhn
RMSD bond length	0.015
RMSD bond angle	1.133
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.260
High resolution limit [Å]	3.150	3.150
Rmerge	0.098	0.398
Number of reflections	18190
<I/σ(I)>	13.5	2.1
Completeness [%]	98.4	94.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	295	50 mM sodium cacodylate, pH 6.0, 20 mM calcium acetate, 10 mM strontium acetate, 1mM spermine, 16-20% MPD, crystals in same conditions with 30% MPD were crushed and used as microseeding stocks, VAPOR DIFFUSION, HANGING DROP, temperature 295K