8JCQ

Crystal structure of Procerain from Calotropis gigantea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2021-07-19
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97893
Spacegroup name	C 2 2 21
Unit cell lengths	68.616, 121.272, 61.006
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.010 - 1.250
R-factor	0.1648
Rwork	0.164
R-free	0.18240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.292
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.010	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.069	0.464
Rmeas	0.072	0.535
Rpim	0.020	0.257
Number of reflections	68894	2626
<I/σ(I)>	19.9	1.7
Completeness [%]	98.1	76.8
Redundancy	12.1	3.4
CC(1/2)	0.999	0.826

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	9	293	0.1 M TBG (Tartrate, Bis-Tris, Glycylglycin) buffer pH 6.0 25% PEG 1500