3K99

HSP90 N-terminal domain in complex with 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)benzene-1,3-diol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	98
Detector technology	IMAGE PLATE
Collection date	2005-07-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	46.773, 82.958, 219.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.950 - 2.100
R-factor	0.206
Rwork	0.204
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.800
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.079	0.424
Number of reflections	50822
<I/σ(I)>	17.4	2.9
Completeness [%]	99.8	99.6
Redundancy	4.4	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	295	16% ethylene glycol, 0.1 M phosphate-citrate, pH 4.2, 30 mM TCEP, VAPOR DIFFUSION, HANGING DROP, temperature 295K