6BOS

Human APE1 substrate complex with an A/C mismatch adjacent the THF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-02
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54
Spacegroup name	P 1
Unit cell lengths	44.275, 60.734, 72.475
Unit cell angles	83.66, 79.24, 88.36

Refinement procedure

Resolution	24.892 - 2.304
R-factor	0.1955
Rwork	0.193
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5dff
RMSD bond length	0.005
RMSD bond angle	0.831
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.350
High resolution limit [Å]	2.300	6.240	2.310
Rmerge	0.089	0.049	0.509
Rmeas	0.102	0.054	0.646
Rpim	0.048	0.023	0.394
Number of reflections	58993	1620	1630
<I/σ(I)>	12.9
Completeness [%]	99.8	100	99.3
Redundancy	3.9	5.3	2.3
CC(1/2)		0.997	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	291	7% PEG 20K, 100mM sodium Citrate, 15% glycerol, 5mM CaCl2