6BKF

Lysyl-adenylate form of human LigIV catalytic domain with bound DNA substrate in open 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 43 21 2
Unit cell lengths	119.220, 119.220, 137.414
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.701 - 3.250
R-factor	0.2664
Rwork	0.264
R-free	0.31570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3w5o
RMSD bond length	0.006
RMSD bond angle	0.988
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	3.310
High resolution limit [Å]	3.250	3.250
Rmeas	0.089	0.429
Rpim	0.039	0.178
Number of reflections	15891	769
<I/σ(I)>	20	3
Completeness [%]	98.0	98.8
Redundancy	5.2	5.5
CC(1/2)	0.982	0.982

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	76.5mM HEPES pH 7.5, 15.3% PEG 4K, 7.65% isopropanol, 13.5% glycerol, 10mM MgCl2