4QNA

MST3 IN COMPLEX WITH 2-(4,6-Diamino-1,3,5-triazin-2-yl)phenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	93
Detector technology	IMAGE PLATE
Collection date	2012-06-18
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	47.321, 54.781, 60.183
Unit cell angles	90.00, 111.45, 90.00

Refinement procedure

Resolution	19.880 - 1.849
Rwork	0.180
R-free	0.21480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ckw
RMSD bond length	0.007
RMSD bond angle	1.105
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	23257
<I/σ(I)>	29.1	2.69
Completeness [%]	94.4	91.4
Redundancy	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	12.5 mg/mL MST3, 1 mM 2-(4,6- Diamino-1,3,5-triazin-2-yl)phenol, 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