6J67

Crystal structure of the compound 34 in a complex with TRF2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 42 21 2
Unit cell lengths	95.235, 95.235, 66.979
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.593 - 2.050
R-factor	0.2014
Rwork	0.200
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h6p
RMSD bond length	0.003
RMSD bond angle	0.698
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.098	0.059	0.594
Rmeas	0.102	0.062	0.617
Rpim	0.028	0.017	0.163
Number of reflections	20307	2205	1987
<I/σ(I)>	8.5
Completeness [%]	100.0	99.6	100
Redundancy	13.5	12.1	14
CC(1/2)		0.999	0.931

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	30% PEG3350, 100mM MgF, 100 mM Tris-HCl, PH 8.5