4XIC

ANTPHD WITH 15BP di-thioate modified DNA DUPLEX

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	90
Detector technology	CCD
Collection date	2014-08-02
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97921
Spacegroup name	P 43 21 2
Unit cell lengths	96.539, 96.539, 89.546
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.439 - 2.690
R-factor	0.2189
Rwork	0.216
R-free	0.27170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xid
RMSD bond length	0.006
RMSD bond angle	0.823
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (dev_1810)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.750
High resolution limit [Å]	2.690	7.310	2.700
Rmerge	0.127	0.088
Rmeas	0.134	0.094
Rpim	0.043	0.032
Total number of observations	109936
Number of reflections	18508
<I/σ(I)>	10.5
Completeness [%]	99.8	98.6	100
Redundancy	8.9	10.3	5.8
CC(1/2)		0.994	0.374

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	20 mM BTP, 10 mM NiCl, 5% MPD