4MCB

H.influenzae TrmD in complex with N-(4-{[(1H-IMIDAZOL-2-YLMETHYL)AMINO]METHYL}BENZYL)-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-5-CARBOXAMIDE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	140
Detector technology	CCD
Collection date	2012-02-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54178
Spacegroup name	P 41
Unit cell lengths	74.158, 74.158, 119.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.800 - 1.940
R-factor	0.1796
Rwork	0.178
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.050
Data reduction software	PROCESS
Data scaling software	SCALA (3.3.20)
Phasing software	AMoRE
Refinement software	BUSTER-TNT (BUSTER 2.11.5)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	119.288	119.288	2.040
High resolution limit [Å]	1.936	6.120	1.940
Rmerge		0.021	0.397
Total number of observations		6357	27971
Number of reflections	47863
<I/σ(I)>	15.6	24.8	2
Completeness [%]	99.9	99.3	100
Redundancy	4.1	4.1	4

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