5UG7

Calcium bound Perforin C2 Domain - T431D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-02
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9537
Spacegroup name	I 1 2 1
Unit cell lengths	50.996, 31.312, 86.364
Unit cell angles	90.00, 101.35, 90.00

Refinement procedure

Resolution	42.340 - 1.800
R-factor	0.212
Rwork	0.211
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nsj
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.340	42.340	1.830
High resolution limit [Å]	1.800	8.990	1.800
Rmerge	0.056	0.035	0.490
Rmeas	0.065
Rpim	0.032
Total number of observations	51689
Number of reflections	12655
<I/σ(I)>	17.7
Completeness [%]	99.3	99	88.6
Redundancy	4.1	3.5	3.5
CC(1/2)	0.999	0.996	0.860

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.1 M MgCl2, 0.1 M Na-HEPES pH7.5, 10% w/v PEG 4000