6BKG

Human LigIV catalytic domain with bound DNA-adenylate intermediate in closed conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-07-22
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	72.657, 102.747, 110.131
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.200 - 2.402
R-factor	0.2036
Rwork	0.201
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w5o
RMSD bond length	0.003
RMSD bond angle	0.585
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.440
High resolution limit [Å]	2.400	2.400
Rmeas	0.070	0.911
Rpim	0.026	0.334
Number of reflections	32742	1598
<I/σ(I)>	31.16	2.45
Completeness [%]	100.0	100
Redundancy	7.3	7.4
CC(1/2)	0.798	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	78.2mM HEPES pH 7.5, 15.64% PEG4000, 7.82% isopropanol, 13.8% glycerol