8JY0

Crystal structure of RhoBAST complexed with TMR-DN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	I 21 21 21
Unit cell lengths	108.531, 158.936, 182.424
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.950 - 2.750
R-factor	0.2031
Rwork	0.202
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1drz
RMSD bond length	0.009
RMSD bond angle	1.368
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.095	0.031	0.897
Rmeas	0.105	0.034	1.004
Rpim	0.043	0.014	0.436
Total number of observations	216661
Number of reflections	40161	2138	1927
<I/σ(I)>	8.2
Completeness [%]	97.4	96.7	95.8
Redundancy	5.4	5.6	4.9
CC(1/2)	0.997	0.999	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Sodium citrate tribasic dihydrate, 20% w/v Polyethylene glycol 3,350