7LXJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-10-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
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 - 1.930
R-factor	0.1564
Rwork	0.154
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.011
RMSD bond angle	1.116
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	2.010
High resolution limit [Å]	1.930	4.180	1.940
Rmerge	0.067	0.030	0.598
Rmeas	0.073	0.033	0.654
Rpim	0.028	0.013	0.259
Number of reflections	22584	2332	2210
<I/σ(I)>	10.9
Completeness [%]	99.9	99.7	98.8
Redundancy	6.3	6.2	5.9
CC(1/2)		0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	24% (w/v) PEG 8000, 50 mM HEPES pH 7.0, and 50 mM calcium chloride