5UUG

Bacillus cereus DNA glycosylase AlkD bound to a yatakemycin-adenine nucleobase adduct and DNA containing an abasic site (9-mer product complex)

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	2015-06-27
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	124.715, 55.661, 47.991
Unit cell angles	90.00, 112.20, 90.00

Refinement procedure

Resolution	44.434 - 1.712
R-factor	0.1383
Rwork	0.136
R-free	0.17690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.010
RMSD bond angle	1.313
Data reduction software	DENZO
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.770
High resolution limit [Å]	1.710	3.680	1.710
Rmerge	0.084	0.034	0.577
Rmeas	0.091	0.037	0.634
Rpim	0.036	0.015	0.259
Number of reflections	32871
<I/σ(I)>	10.6
Completeness [%]	100.0	99.8	100
Redundancy	6.5	6.5	5.9
CC(1/2)		0.999	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	25% PEG8000, 50 mM HEPES, pH 7.0, 50 mM calcium chloride