3Q5G

Sulphur SAD structure solution of proteinase K grown in SO4 solution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X6A
Synchrotron site	NSLS
Beamline	X6A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-20
Detector	ADSC QUANTUM 270
Wavelength(s)	1.7712
Spacegroup name	P 43 21 2
Unit cell lengths	67.864, 67.864, 102.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.770
R-factor	0.12596
Rwork	0.124
R-free	0.16658
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.372
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	REFMAC (5.5.0101)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.053	0.152
Number of reflections	24015
<I/σ(I)>	90.9	16.6
Completeness [%]	100.0	100
Redundancy	25.4	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1 muL of 40 mg/ml protein mixed with 1 muL of the mother liquor. Mother liquor : 400 mM Ammonium SO4, 25 % glycerol, 100 mM Na cacodylate pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K