6U7D

Recombinant stem bromelain precursor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	193
Detector technology	CCD
Collection date	2018-05-02
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.953695
Spacegroup name	P 2 21 21
Unit cell lengths	64.310, 69.940, 74.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.380 - 3.000
R-factor	0.2032
Rwork	0.198
R-free	0.31380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6okj
RMSD bond length	0.007
RMSD bond angle	1.620
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.380	3.180
High resolution limit [Å]	3.000	3.000
Rmerge	0.070	0.844
Rmeas	0.265	0.879
Rpim	0.095	0.228
Number of reflections	7132	1130
<I/σ(I)>	10.7
Completeness [%]	100.0	100
Redundancy	14.2	14.5
CC(1/2)	0.992	0.903

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	293	A reservoir solution comprised of 19% (w/v) PEG6000, 0.01 M Zinc chloride and 0.1 M MMT, pH4. Using an equal reservoir to protein (8 mg/ml) ratio, crystals were observed after 1 day and grew to maximal size after 2 week.