6Z5D

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004082

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	2012-07-13
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9200
Spacegroup name	P 21 21 21
Unit cell lengths	78.357, 78.839, 81.055
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.630 - 1.750
R-factor	0.154
Rwork	0.153
R-free	0.17790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.015
RMSD bond angle	1.603
Data reduction software	XDS
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]	56.515	19.626	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.092	0.034	0.772
Rmeas	0.100	0.037	0.844
Rpim	0.039	0.014	0.337
Number of reflections	51203	1745	7388
<I/σ(I)>	14.2	17.8	2.2
Completeness [%]	99.7	97.9	99.7
Redundancy	6.5	6.7	6.1

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