3KD7

Designed TPR module (CTPR390) in complex with its peptide-ligand (Hsp90 peptide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	2004-04-20
Wavelength(s)	1.1001
Spacegroup name	H 3
Unit cell lengths	100.674, 100.674, 161.574
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.850
R-factor	0.27114
Rwork	0.271
R-free	0.28255
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1na0
RMSD bond length	0.005
RMSD bond angle	0.708
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.700	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.075	0.397
Number of reflections	13180
<I/σ(I)>	21.18	1.16
Completeness [%]	99.4	99.7
Redundancy	5.3	5.28

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	10	295	50 mM NaH2PO4, 20% (w/v) PEG 20000, 50 mM CAPS, pH 10.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K