8APW

Crystal Structure of H. influenzae TrmD in complex with Compound 30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	94.367, 94.367, 178.289
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.228 - 1.800
Rwork	0.168
R-free	0.20270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yvh
RMSD bond length	0.026
RMSD bond angle	2.445
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.228	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.019
Rmeas	0.078	0.021
Rpim	0.033	0.010
Number of reflections	28538	1642
<I/σ(I)>	26.1
Completeness [%]	99.8
Redundancy	10.4	8.2
CC(1/2)	0.999	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	291	20% PEG3350 0.1 M HEPES, pH 7.5 0.1 M potassium citrate tribasic