9WPJ

Crystal structure of Actinomycin D with d(AGGCGCGT/AGGCGCGT)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 07A
Synchrotron site	NSRRC
Beamline	TPS 07A
Temperature [K]	298
Detector technology	PIXEL
Collection date	2022-10-05
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	78.631, 44.892, 41.695
Unit cell angles	90.00, 121.86, 90.00

Refinement procedure

Resolution	22.520 - 1.610
R-factor	0.2242
Rwork	0.219
R-free	0.27010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.245
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((2.0_5885: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.670
High resolution limit [Å]	1.610	3.470	1.610
Rmerge	0.060	0.043	0.381
Rmeas	0.072	0.052	0.449
Rpim	0.039	0.028	0.234
Total number of observations	48140
Number of reflections	14667	1305	1527
<I/σ(I)>	10.3
Completeness [%]	90.9	78.4	95.7
Redundancy	3.3	2.8	3.5
CC(1/2)	0.989	0.994	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Glycerol, PEG500 MME, Bis-Tris buffer, Ammonium sulfate