1NYC

Staphostatins resemble lipocalins, not cystatins in fold.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-01
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	34.196, 77.049, 101.271
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.400
R-factor	0.20225
Rwork	0.201
R-free	0.22600 *
Structure solution method	SAD
Starting model (for MR)	NONE
RMSD bond length	0.020 *
RMSD bond angle	1.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.048	0.188
Number of reflections	50616 *
<I/σ(I)>	5.4	3.4
Completeness [%]	99.0 *	98.2
Redundancy	3	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5 *	294	ammonium sulfate, sodium acetate, PEG 4000, glycerol, manganese chloride, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 294K, pH 4.60

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	Tris	5 (mM)	pH7.5
3	1	reservoir	ammonium sulfate	160 (mM)
4	1	reservoir	sodium acetate	80 (mM)	pH4.6
5	1	reservoir	PEG4000	20 (%)
6	1	reservoir	glycerol	20 (%)
7	1	reservoir		10 (mM)