8XPA

Crystal structure of d(ACGmCCGT/ACGGCGT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-19
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 1 21 1
Unit cell lengths	39.432, 46.243, 47.061
Unit cell angles	90.00, 110.92, 90.00

Refinement procedure

Resolution	24.280 - 2.000
R-factor	0.2241
Rwork	0.221
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.042
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	10.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.046	0.035	0.200
Rmeas		0.042	0.236
Rpim		0.022	0.123
Number of reflections	10734	1085	1077
<I/σ(I)>	16.7
Completeness [%]	99.0	96.4	99.7
Redundancy	3.6	3.5	3.6
CC(1/2)		0.998	0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	50mM MES (pH 6.5), 1mM Spermine HCl, 20% PEG 400