5AHR

Crystal structure of human DNA cross-link repair 1A, crystal form B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-12-19
Detector	DECTRIS PILATUS 2M
Spacegroup name	P 41 21 2
Unit cell lengths	113.199, 113.199, 125.736
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.044 - 2.190
R-factor	0.1802
Rwork	0.179
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.067
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	125.000	2.260
High resolution limit [Å]	2.190	2.190
Rmerge	0.100	1.500
Number of reflections	42700
<I/σ(I)>	13.3	1.8
Completeness [%]	100.0	100
Redundancy	13.3	13.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				0.20M NAF; 0.1M BTPROP PH 8.5; 20.0% PEG 3350; 10.0% ETGLY