3QMP

Selenium SAD structure solution of proteinase K grown in SO4-less solution and soaked in selenate.

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	2010-11-25
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9788
Spacegroup name	P 43 21 2
Unit cell lengths	67.967, 67.967, 102.215
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 1.100
R-factor	0.10352
Rwork	0.103
R-free	0.11867
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.398
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXS
Refinement software	REFMAC (5.5.0087)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.120
High resolution limit [Å]	1.100	1.100
Rmerge	0.118	0.549
Number of reflections	97410
<I/σ(I)>	32.8	6.5
Completeness [%]	99.9	99.8
Redundancy	15	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	UL OF 40 MG/ML PROTEIN AND 1 UL OF WELL SOLUTION: 10 MM CACL2, 500 MM NANO3, 100 MM NA CACODYLATE. Crystal soaked in 33 % (V/V) glycerol, 0.33 M NaSeO4 and 33 % (V/V) mother liquor., pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K