3IUN

apPEP_D622N opened state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-14
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	62.810, 93.599, 152.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.920 - 2.400
R-factor	0.206
Rwork	0.206
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iuj
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	EPMR
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	36350
<I/σ(I)>	10.9	4.2
Completeness [%]	100.0
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		287	8mg/ml protein in 20mM Hepes (pH7.5), 100mM NaCl, 5% w/v glycerol, 1mM EDTA, and 1mM DTT. Equal volume of protein and precipitant (20mM MES (pH 6.5), 17% w/v PEG10K) were equilibrated by vapor diffusion at 14C. Cryosolution is precipitant plus 5% more PEG10K and 20% w/v glycerol., VAPOR DIFFUSION, temperature 287K