1EF0

CRYSTAL STRUCTURE OF PI-SCEI MINIPRECURSOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-10-01
Detector	RIGAKU RAXIS
Spacegroup name	P 1 21 1
Unit cell lengths	59.003, 101.683, 86.765
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.231
Rwork	0.231
R-free	0.28100
RMSD bond length	0.007
RMSD bond angle	23.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	20.000
High resolution limit [Å]	2.100	2.100
Rmerge	0.101	0.101
Total number of observations	419279 *
Number of reflections	61089 *
<I/σ(I)>	8.6
Completeness [%]	93.3	93.3
Redundancy	6.8	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	drop consists of equal volume of protein and reservoir solutions *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	31 (mg/ml)
2	1	reservoir	PEG3350	10 (%(w/v))
3	1	reservoir		3 (mM)
4	1	reservoir		1 (mM)
5	1	reservoir	beta-mercaptoethanol	10 (mM)
6	1	reservoir	Tris-HCl	100 (mM)