4PO2

Crystal Structure of the Stress-Inducible Human Heat Shock Protein HSP70 Substrate-Binding Domain in Complex with Peptide Substrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-09-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0750
Spacegroup name	C 1 2 1
Unit cell lengths	100.293, 85.282, 72.199
Unit cell angles	90.00, 126.97, 90.00

Refinement procedure

Resolution	42.641 - 2.000
R-factor	0.1769
Rwork	0.175
R-free	0.22150
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.827
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.920
High resolution limit [Å]	1.848	1.850
Rmerge	0.104	0.467
Number of reflections	40521
<I/σ(I)>	20.3	3.2
Completeness [%]	97.6	79.8
Redundancy	7.3	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1M Bis-Tris (pH 5.5), 0.2M Li2SO4, 28~30% PEG3350 in the reservoir and 0.1M Bis-Tris (pH 5.5), 0.2M Li2SO4, 22~25% PEG3350 in the crystallization drop, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1M Bis-Tris (pH 5.5), 0.2M Li2SO4, 28~30% PEG3350 in the reservoir and 0.1M Bis-Tris (pH 5.5), 0.2M Li2SO4, 22~25% PEG3350 in the crystallization drop, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K