6TQG

Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-03
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5417
Spacegroup name	P 1 21 1
Unit cell lengths	73.011, 137.920, 73.930
Unit cell angles	90.00, 102.98, 90.00

Refinement procedure

Resolution	29.570 - 2.450
R-factor	0.2585
Rwork	0.257
R-free	0.28360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ftv
RMSD bond length	0.004
RMSD bond angle	1.281
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.570	29.570	2.530
High resolution limit [Å]	2.450	9.800	2.450
Rmerge	0.147	0.046	1.049
Rmeas	0.164	0.052	1.179
Rpim	0.071	0.023	0.526
Total number of observations		3940	19817
Number of reflections	49961	806	4422
<I/σ(I)>	7.9	21.6	1.3
Completeness [%]	95.6	95.1	92.1
Redundancy	5	4.9	4.5
CC(1/2)	0.993	0.998	0.557

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	11% PEG 6000, 0.15M MES pH6, 0.15M sodium bromide, 0.15M magnesium chloride, 1% B-mercaptoethanol