3F1S

Crystal structure of Protein Z complexed with protein Z-dependent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9796
Spacegroup name	P 21 21 21
Unit cell lengths	68.562, 96.514, 117.077
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.630 - 2.300
R-factor	0.22662
Rwork	0.224
R-free	0.27052
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.946
Data reduction software	MOSFLM
Phasing software	PHASER
Refinement software	REFMAC (5.5.0042)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.630	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.067	0.561
Number of reflections	32582
<I/σ(I)>	15.4	1.5
Completeness [%]	92.6	69.4
Redundancy	5.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	7	293	20-30% PEG3000, 0.1M Citrate, pH 7, EVAPORATION, temperature 293K