3IUR

apPEP_D266Nx+H2H3 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	63.957, 95.039, 163.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.140 - 2.050
R-factor	0.177
Rwork	0.177
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iuj
RMSD bond length	0.008
RMSD bond angle	1.400
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	2.120
High resolution limit [Å]	2.050	2.050
Number of reflections	63835
<I/σ(I)>	18	4.3
Completeness [%]	99.7
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	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. Crystals were soaked with the peptide H2H3. Cryosolution is precipitant plus 5% more PEG10K and 20% w/v glycerol., VAPOR DIFFUSION, temperature 287K