4BIZ

Crystal structure of CpxAHDC (orthorhombic form 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 2
Unit cell lengths	120.448, 125.108, 159.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.010 - 2.650
R-factor	0.2071
Rwork	0.206
R-free	0.23510
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.009
RMSD bond angle	1.080
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]	49.250	2.710
High resolution limit [Å]	2.650	2.650
Rmerge	0.050	0.940
Number of reflections	70801
<I/σ(I)>	23.6	2
Completeness [%]	100.0	100
Redundancy	7.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1