4QMU

MST3 IN COMPLEX WITH JNJ-7706621, 4-({5-AMINO-1-[(2,6-DIFLUOROPHENYL)CARBONYL]-1H-1,2,4-TRIAZOL-3-YL}AMINO)BENZENESULFONAMIDE

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	P 1 21 1
Unit cell lengths	47.688, 54.811, 60.518
Unit cell angles	90.00, 111.78, 90.00

Refinement procedure

Resolution	19.619 - 1.546
Rwork	0.178
R-free	0.20610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ckw
RMSD bond length	0.006
RMSD bond angle	1.111
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	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	41913
<I/σ(I)>	42.5	4.52
Completeness [%]	99.1	91.4
Redundancy	3.6	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 mg/mL MST3, 1 mM JNJ-7706621, 25 mM TRIS, PH 8.0, 50 MM HEPES pH 7.5, 125 mM SODIUM CHLORIDE, 100 mM MAGNESIUM CHLORIDE, 15% PEG 400, VAPOR DIFFUSION, HANGING DROP, temperature 291K