6EE5

Reactive centre loop dynamics and serpin specificity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	68.060, 75.280, 150.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.920 - 2.480
R-factor	0.2017
Rwork	0.199
R-free	0.25930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cdx
RMSD bond length	0.008
RMSD bond angle	1.166
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.920	2.560
High resolution limit [Å]	2.480	2.480
Rmerge	0.657	4.358
Number of reflections		41045
<I/σ(I)>	99.73
Completeness [%]	95.5
Redundancy	29.2
CC(1/2)		0.391

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	292	0.2M magnesium chloride, 0.1mM Bis-Tris, 20% PEG 3350