4FXM

Crystal structure of the complex of a human telomeric repeat G-quadruplex and N-methyl mesoporphyrin IX (P21212)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0750
Spacegroup name	P 21 21 2
Unit cell lengths	50.755, 41.980, 42.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.380 - 1.651
R-factor	0.22389
Rwork	0.222
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3t5e
RMSD bond length	0.020
RMSD bond angle	3.668
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.380	1.740
High resolution limit [Å]	1.650	1.650
Rmerge		0.462
Number of reflections	11364
<I/σ(I)>	2.8	2.8
Completeness [%]	99.9	99.9
Redundancy	6.3	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	277	15% PEG 400, 0.4M ammonium sulfate, 0.05M lithium cacodylate, 0.05M potassium chloride, 0.01M calcium chloride, , pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 277K