6Z5C

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004070

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-08-23
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 21
Unit cell lengths	78.790, 78.880, 80.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.920 - 1.750
R-factor	0.1595
Rwork	0.158
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.015
RMSD bond angle	1.630
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.419	35.925	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.080	0.037	0.707
Rmeas	0.089	0.041	0.790
Rpim	0.039	0.017	0.346
Number of reflections	50823	1791	7310
<I/σ(I)>	11.6	15.8	2.1
Completeness [%]	98.9	99.7	98.6
Redundancy	4.8	5.2	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	60.0% MPD, 0.1M SPG pH 6.0