4BIU

Crystal structure of CpxAHDC (orthorhombic form 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315r
Spacegroup name	C 2 2 21
Unit cell lengths	143.274, 191.697, 205.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.920 - 3.650
R-factor	0.2115
Rwork	0.211
R-free	0.22720
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.920	3.850
High resolution limit [Å]	3.650	3.650
Rmerge	0.100
Number of reflections	31735
<I/σ(I)>	18.7	1.9
Completeness [%]	100.0	100
Redundancy	13.5	13.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1