6T38

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	2019-09-23
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	70.450, 90.890, 97.421
Unit cell angles	90.00, 95.43, 90.00

Refinement procedure

Resolution	24.090 - 2.150
R-factor	0.2135
Rwork	0.212
R-free	0.24310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ftv
RMSD bond length	0.008
RMSD bond angle	1.330
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.920	28.920	2.200
High resolution limit [Å]	2.150	10.080	2.150
Rmerge	0.118	0.062	0.403
Rmeas	0.133	0.070	0.462
Rpim	0.059	0.032	0.221
Total number of observations	320687	2953	18143
Number of reflections	66426	637	4370
<I/σ(I)>	8.7	18.8	3.1
Completeness [%]	99.8	92.6	98.5
Redundancy	4.8	4.6	4.2
CC(1/2)	0.994	0.991	0.853

Crystallization Conditions

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