4HIV

Structure of actinomycin D d(ATGCGGCAT) complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	77
Detector technology	CCD
Collection date	2011-07-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9062
Spacegroup name	P 65 2 2
Unit cell lengths	86.936, 86.936, 49.778
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.600
R-factor	0.26
Rwork	0.260
R-free	0.29000
RMSD bond length	0.005
RMSD bond angle	1.408
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.690
High resolution limit [Å]	2.600	5.590	2.600
Rmerge	0.049
Number of reflections	4378
<I/σ(I)>	54.205	90.7	4.11
Completeness [%]	99.8	98.8	100
Redundancy	13.2	11.3	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	40mM sodium cacodylate, 3mM magnesium chloride, 5mM calcium chloride, 10mM spermine, 8% MPD, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.15K