7LXH

Bacillus cereus DNA glycosylase AlkD bound to a CC1065-adenine nucleobase adduct and DNA containing an abasic site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	124.572, 55.609, 48.557
Unit cell angles	90.00, 110.73, 90.00

Refinement procedure

Resolution	31.840 - 1.667
R-factor	0.1504
Rwork	0.149
R-free	0.18280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.010
RMSD bond angle	1.067
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.700
High resolution limit [Å]	1.667	4.530	1.670
Rmerge	0.068	0.029	0.460
Rmeas	0.074	0.031	0.512
Rpim	0.029	0.012	0.220
Number of reflections	35848	1874	1640
<I/σ(I)>	10.3
Completeness [%]	98.8	99.4	91.9
Redundancy	6.3	6.4	4.9
CC(1/2)		0.999	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	21% (w/v) PEG 8000, 50 mM HEPES pH 7.0, and 50 mM calcium chloride