4MCC

HinTrmD in complex with N-[4-(AMINOMETHYL)BENZYL]-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	140
Detector technology	CCD
Collection date	2012-02-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	0.97
Spacegroup name	P 41
Unit cell lengths	74.272, 74.272, 119.135
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.660 - 1.950
R-factor	0.1824
Rwork	0.181
R-free	0.20650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
Data reduction software	PROCESS
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	119.135	119.135	2.050
High resolution limit [Å]	1.949	6.160	1.950
Rmerge		0.023	0.462
Total number of observations		10748	51542
Number of reflections	47060
<I/σ(I)>	21.3	27.1	1.6
Completeness [%]	100.0	98.8	100
Redundancy	7.6	7.1	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	Protein at 10 mg/mL in the buffer: 20mM Tris pH 8.0, 150 mM NaCl, 10% Glycerol, 1mM DTT, 1mM EDTA. mixed 1:1 with well solution containing: 200 mM CaAcetate, 24% PEG 400, 100 mM Sodium Acetate, VAPOR DIFFUSION, SITTING DROP, temperature 293K