5CLB

Alkylpurine DNA glycosylase AlkD bound to DNA containing a 3-methyladenine analog (9-mer A)

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	2015-03-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	127.439, 55.405, 47.969
Unit cell angles	90.00, 105.70, 90.00

Refinement procedure

Resolution	46.180 - 1.766
R-factor	0.1653
Rwork	0.163
R-free	0.20320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bvs
RMSD bond length	0.007
RMSD bond angle	1.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.766	3.810	1.766
Rmerge	0.088	0.040	0.414
Rmeas	0.099	0.046	0.471
Rpim	0.045	0.021	0.220
Total number of observations	139873
Number of reflections	30648
<I/σ(I)>	9		2.72
Completeness [%]	96.7	99.9	80
Redundancy	4.6	4.6	4.2
CC(1/2)		0.998	0.861

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	22% w/v PEG8000, 50 mM HEPES, pH 7.0, 50 mM calcium chloride