8APV

Crystal Structure of H. influenzae TrmD in complex with Compound 27

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-10
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	H 3 2
Unit cell lengths	94.630, 94.630, 178.015
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.360 - 2.400
Rwork	0.178
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yvh
RMSD bond length	0.014
RMSD bond angle	1.898
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]	47.360	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.170	0.929
Rmeas	0.199	1.124
Rpim	0.102	0.624
Number of reflections	12287	1275
<I/σ(I)>	11.6
Completeness [%]	100.0
Redundancy	6.9	5.7
CC(1/2)	0.994	0.696

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