4TVY

Apo resorufin ligase

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	PIXEL
Collection date	2012-10-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	79.117, 89.951, 108.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.976 - 2.151
R-factor	0.2145
Rwork	0.212
R-free	0.26150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1x2g
RMSD bond length	0.006
RMSD bond angle	1.033
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.980	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.067
Number of reflections	42531
<I/σ(I)>	13	2.25
Completeness [%]	99.1	95
Redundancy	5.4	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	2 uL of 5.6 mg/mL resorufin ligase containing 1 mM resorufin sulfamoyladenosine, 1 mM Mg(OAc)2, and 1 mM dithiothreitol mixed with 2 uL of precipitant solution (11% PEG 20,000, 0.15 M MES:NaOH, pH 6.5). Red colored crystalline plates appeared after ~ 5 days. Crystals were looped and washed through a cryoprotection solution of 80% precipitant solution (12% PEG 20,000, 0.2 M MES:NaOH, pH 6.5) and 20% glycerol. Crystals were then cryocooled by direction submersion into liquid nitrogen.