4QMM

MST3 IN COMPLEX WITH AT-9283, 4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	93
Detector technology	CCD
Collection date	2014-02-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	99.653, 58.636, 61.789
Unit cell angles	90.00, 94.11, 90.00

Refinement procedure

Resolution	19.890 - 1.852
Rwork	0.141
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ckw
RMSD bond length	0.006
RMSD bond angle	1.021
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	1.880
High resolution limit [Å]	1.850	1.850
Number of reflections	29959
<I/σ(I)>	41.9	4.58
Completeness [%]	98.9	87.5
Redundancy	3.5	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 mg/mL MST3, 1 mM AT-9283, 25 mM TRIS, 50 MM HEPES pH 7.5, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K