6Z5E

Crystal structure of haspin (GSG2) in complex with macrocycle ODS2004093

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	77.760, 78.800, 81.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.360 - 1.500
R-factor	0.1585
Rwork	0.157
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4qtc
RMSD bond length	0.015
RMSD bond angle	1.692
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.721	28.360	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.046	0.776
Rmeas	0.081	0.051	0.869
Rpim	0.036	0.021	0.383
Total number of observations	387404	14800	56735
Number of reflections	80263	2763	11653
<I/σ(I)>	10.4	30.1	2
Completeness [%]	99.3	99.3	99.7
Redundancy	4.8	5.4	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277.15	60%(v/v) MPD, 0.1M SPG pH 6.0