4MCD

hinTrmD in complex with 5-PHENYLTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

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
Wavelength(s)	0.97
Spacegroup name	H 3 2
Unit cell lengths	93.345, 93.345, 178.908
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.120 - 1.550
R-factor	0.2068
Rwork	0.205
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.251
Data reduction software	d*TREK
Data scaling software	SCALA (3.2.5)
Phasing software	AMoRE
Refinement software	REFMAC (5.5.0046)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.124	30.124	1.630
High resolution limit [Å]	1.287	4.900	1.550
Rmerge	0.186	0.032	0.032
Total number of observations		14267	48650
Number of reflections	43053
<I/σ(I)>	6.3	15	0.2
Completeness [%]	98.6	97.5	95.1
Redundancy	10.2	9.9	8.1

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