4G0F

Crystal structure of the complex of a human telomeric repeat G-quadruplex and N-methyl mesoporphyrin IX (P6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	77
Detector technology	CCD
Collection date	2012-04-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97857
Spacegroup name	P 6
Unit cell lengths	64.200, 64.200, 42.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.360 - 2.150
R-factor	0.2389
Rwork	0.238
R-free	0.26210
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	3.643
Data reduction software	DENZO
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.360	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.066	0.638
Total number of observations		6131
Number of reflections	5300
<I/σ(I)>	12.8	2.5
Completeness [%]	97.5	98.8
Redundancy	7.9	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	50mM lithium cacodylate, 0.625M ammonium acetate, 200mM KCl, 15% PEG400, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K