5J5R

M. thermoresistible GuaB2 delta-CBS in complex with inhibitor VCC234718

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9686
Spacegroup name	I 4
Unit cell lengths	89.360, 89.360, 84.920
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.680 - 1.600
R-factor	0.1686
Rwork	0.168
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.083
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.700
High resolution limit [Å]	1.600
Rmerge	0.077
Number of reflections	43941
<I/σ(I)>	12.8
Completeness [%]	100.0
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	sodium acetate, calcium chloride, iso-propanol