3ZHF

gamma 2 adaptin EAR domain crystal structure with preS1 site1 peptide NPDWDFN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	93
Detector technology	PIXEL
Collection date	2012-11-20
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	34.841, 37.457, 105.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.298 - 1.700
R-factor	0.1913
Rwork	0.190
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bcx
RMSD bond length	0.006
RMSD bond angle	1.081
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	DIMPLE
Refinement software	PHENIX ((PHENIX.REFINE: 1.8_1069))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.460	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.050	0.420
Number of reflections	15669
<I/σ(I)>	17.3	2.7
Completeness [%]	98.8	99.1
Redundancy	4.1	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		100 MM MES/IMIDAZOLE PH 6.5, 0.02 M 1,6-HEXANEDIOL, 0.02 M 1-BUTANOL, 0.02 M (RS)-1, 2-PROPANEDIOL, 0.02 M 2-PROPANOL, 0.02 M 1,4-BUTANEDIOL, 0.02 M 1,3-PROPANEDIOL, 10% (W/V) PEG 20000 AND 24% (V/V) PEG400 (USING A 2:1 RATIO OF PROTEIN TO MOTHER LIQUOR), PEPTIDE WAS AT ABOUT 50 FOLD MOLAR EXCESS