3LE2

Structure of Arabidopsis AtSerpin1. Native Stressed Conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97934
Spacegroup name	P 43 2 2
Unit cell lengths	54.196, 54.196, 299.342
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.895 - 2.200
R-factor	0.1755
Rwork	0.172
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	IBY7
RMSD bond length	0.007
RMSD bond angle	1.030
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.4_77))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.800	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.068	0.250
Number of reflections	22251
<I/σ(I)>	14.6	4
Completeness [%]	93.2	76.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	2 M ammonium sulphate, 0.2 M Sodium Acetate, VAPOR DIFFUSION, SITTING DROP, temperature 294K