3AJ8

X-ray analysis of Crystal of Proteinase K Obtained from H2O Solution Using PEG 8000

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Collection date	2007-02-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97801
Spacegroup name	P 43 21 2
Unit cell lengths	67.860, 67.860, 101.958
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.984 - 1.100
R-factor	0.1186
Rwork	0.118
R-free	0.13190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ic6
RMSD bond length	0.009
RMSD bond angle	1.425
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.160
High resolution limit [Å]	1.100	1.100
Rmerge	0.044	0.176
Number of reflections	96685
<I/σ(I)>		11.7
Completeness [%]	99.7	98.2
Redundancy	12.7	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	4.5% PEG 8000, 0.05M calcium acetate, 0.05M cacodylate, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 293K