1K8U

CRYSTAL STRUCTURE OF CALCIUM-FREE (OR APO) HUMAN S100A6; CYS3MET MUTANT (SELENOMETHIONINE DERIVATIVE)

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-D
Synchrotron site	APS
Beamline	14-BM-D
Temperature [K]	100
Detector technology	CCD
Collection date	2000-12-07
Detector	ADSC QUANTUM 4
Wavelength(s)	1.02046, 0.97997, 0.94286
Spacegroup name	C 2 2 21
Unit cell lengths	37.259, 48.113, 83.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.150
R-factor	0.186
Rwork	0.186
R-free	0.22000 *
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	2.500
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.240
High resolution limit [Å]	1.150	1.150
Rmerge	0.061	0.267
Total number of observations	399427 *
Number of reflections	25856 *
<I/σ(I)>	11.7
Completeness [%]	88.2 *	87.6
Redundancy	14.8	8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5 *	20 *	28% PEG 1500, 30mM sodium cacodylate, 6% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5 *	20 *	28% PEG 1500, 30mM sodium cacodylate, 6% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5 *	20 *	28% PEG 1500, 30mM sodium cacodylate, 6% glycerol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium cacodylate	5 (mM)	pH6.5
2	1	drop	beta-mercaptoethanol	2.5 (mM)
3	1	drop	L-cysteine	4 (mM)
4	1	drop	EGTA	2 (mM)
5	1	drop	protein	20 (mg/ml)
6	1	reservoir	PEG1500	28 (%)
7	1	reservoir	sodium cacodylate	30 (mM)	pH7.0
8	1	reservoir	glycerol	6 (%)