4QMZ

MST3 IN COMPLEX WITH SUNITINIB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	CCD
Collection date	2012-07-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	47.794, 55.303, 60.660
Unit cell angles	90.00, 111.50, 90.00

Refinement procedure

Resolution	29.145 - 1.880
Rwork	0.168
R-free	0.22410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ckw
RMSD bond length	0.007
RMSD bond angle	1.088
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.910
High resolution limit [Å]	1.880	1.880
Number of reflections	23687
<I/σ(I)>	54.3	22.8
Completeness [%]	98.0	86.4
Redundancy	3.5	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 mg/mL MST3, 1 mM SUNITINIB, 25 mM TRIS, PH 8.0, 50 MM HEPES, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K