6T37

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	2018-11-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	63.910, 152.570, 134.720
Unit cell angles	90.00, 93.39, 90.00

Refinement procedure

Resolution	25.710 - 2.079
R-factor	0.2188
Rwork	0.217
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ftv
RMSD bond length	0.008
RMSD bond angle	1.310
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.710	25.710	2.120
High resolution limit [Å]	2.079	10.400	2.079
Rmerge	0.121	0.061	0.613
Rmeas	0.143	0.071	0.768
Rpim	0.075	0.037	0.454
Number of reflections	76533	592	4280
<I/σ(I)>	6.1
Completeness [%]	99.2	93.5	93.2
Redundancy	3.4	3.6	2.7
CC(1/2)	0.992	0.993	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	12% PEG 6000, 0.1 M MES PH 6, 0.1 M MGCL2, 0.15 M NA BR, 1% BETA-MERCAPTOETHANOL