3MUN

APPEP_PEPCLOSE closed 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	2006-10-26
Spacegroup name	P 31 2 1
Unit cell lengths	108.140, 108.140, 147.300
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.520 - 2.100
R-factor	0.174
Rwork	0.174
R-free	0.20600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iuj
RMSD bond length	0.008
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	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	59247
<I/σ(I)>	12.9	4.7
Completeness [%]	100.0	100
Redundancy	7.5	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		8MG/ML PROTEIN IN 20MM HEPES (PH7.5), 100MM NACL, 5% W/V GLYCEROL, AND 1MM EDTA. EQUAL VOLUME OF PROTEIN AND PRECIPITANT (1.5M AMSO4, 100MM TRIS, PH 8.5 AND 12% W/V GLYCEROL) WERE EQUILIBRATED BY VAPOR DIFFUSION AT 14C. CRYOSOLUTION IS 2.2M AMSO4, 30% W/V SUCROSE, 12% W/V GLYCEROL, AND 100MM TRIS (PH 8.5).