3QYO

Sensitivity of receptor internal motions to ligand binding affinity and kinetic off-rate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	CCD
Collection date	2009-05-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	33.990, 45.110, 97.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.330 - 2.090
R-factor	0.1687
Rwork	0.165
R-free	0.23590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.130
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	BUSTER (2.8.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	15.330	15.300	2.200
High resolution limit [Å]	2.090	6.600	2.090
Number of reflections	12094
Completeness [%]	99.6	92.2	99.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	20 mg/mL DHFR, 20 mM imidazole, 325 mM CaCl2, 34% PEG-6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K