3R1L

Crystal structure of the Class I ligase ribozyme-substrate preligation complex, C47U mutant, Mg2+ bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2009-08-08
Detector	ADSC QUANTUM 315
Spacegroup name	P 1
Unit cell lengths	59.190, 70.237, 71.214
Unit cell angles	99.86, 99.34, 103.81

Refinement procedure

Resolution	37.907 - 3.125
Rwork	0.197
R-free	0.23980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hhn
RMSD bond length	0.007
RMSD bond angle	1.327
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	3.200
High resolution limit [Å]	3.125	8.520	3.150
Rmerge	0.135	0.074	0.469
Number of reflections	18739
<I/σ(I)>	6.5
Completeness [%]	99.1	99	98.1
Redundancy	7.2	7.3	5.4

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 chloride, 10 mM strontium chloride, 1 mM spermine, 26% MPD, crystals were crushed and used as microseeding stocks, calcium chloride was replaced with magnesium chloride prior to freezing, VAPOR DIFFUSION, HANGING DROP, temperature 295K