8JCS

Crystal structure of Procerain-B 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	2021-07-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.978930
Spacegroup name	P 1 21 1
Unit cell lengths	31.426, 91.466, 64.392
Unit cell angles	90.00, 90.02, 90.00

Refinement procedure

Resolution	32.200 - 1.250
R-factor	0.2022
Rwork	0.192
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.532
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.730	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.051	0.200
Rmeas	0.055	0.227
Rpim	0.020	0.106
Number of reflections	97592	3705
<I/σ(I)>	24.1	5.8
Completeness [%]	97.3	75.1
Redundancy	6.9	4.5
CC(1/2)	0.999	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	4.2	293	0.2M phospho-citrate buffer pH 4.2, 55% PEG 200