6I44

Allosteric activation of human prekallikrein by apple domain disc rotation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 2
Unit cell lengths	90.611, 129.633, 55.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.050 - 1.360
R-factor	0.16887
Rwork	0.167
R-free	0.19591
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2F83
RMSD bond length	0.018
RMSD bond angle	2.038
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	129.630	6.080
High resolution limit [Å]	1.360	1.360
Rmerge		0.682
Number of reflections	141376	10225
<I/σ(I)>	0.05	2.5
Completeness [%]	99.7	98
Redundancy	6.6	6.5
CC(1/2)	0.999	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7.5	293	0.1M carboxylic acid, 0.1M Hepes/mops pH 7.5, 12.5%MPD, 12.5%PEG1000, 12.5%PEG3350