6J0H

Crystal structure of Actinomycin D- d(TTGGCGAA) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-04
Detector	Bruker DIP-6040
Wavelength(s)	0.90000
Spacegroup name	I 41 2 2
Unit cell lengths	59.500, 59.500, 93.489
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.606 - 1.520
R-factor	0.2098
Rwork	0.209
R-free	0.21580
Structure solution method	SAD
RMSD bond length	0.043
RMSD bond angle	2.868
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX (1.10.1_2155)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.570
High resolution limit [Å]	1.520	3.270	1.520
Rmerge	0.116	0.042	2.680
Rmeas	0.121	0.045	2.796
Rpim	0.035	0.015	0.790
Total number of observations	172564
Number of reflections	13248	1412	1298
<I/σ(I)>	8.5
Completeness [%]	99.8	98	100
Redundancy	13	8.9	12.2
CC(1/2)		0.999	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277.15	1.5M Sodium malonate, 100mM lithium chloride, 10mM Manganese(II) chloride, 10mM MES (pH 6.5)