8JCR

Crystal structure of Calotropain FI from Calotropis gigantea (pH 6.0)

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	2021-07-20
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97893
Spacegroup name	C 2 2 21
Unit cell lengths	68.675, 120.980, 61.024
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.770 - 1.400
R-factor	0.1584
Rwork	0.158
R-free	0.17530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.395
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.960	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.059	1.190
Rmeas	0.062	1.251
Rpim	0.018	0.385
Number of reflections	50390	2472
<I/σ(I)>	22.5	2
Completeness [%]	100.0	100
Redundancy	11.2	10.3
CC(1/2)	1.000	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	6	293	0.1 M MMT (L-Malic acid, MES, Tris) buffer pH 6.0, 25% PEG 1500