7EPI

Crystal structure of E.coli CcdB mutant S60E

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-12-30
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	74.810, 36.640, 35.670
Unit cell angles	90.00, 114.97, 90.00

Refinement procedure

Resolution	9.996 - 1.931
Rwork	0.170
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vub
RMSD bond length	0.005
RMSD bond angle	1.325
Data reduction software	MOSFLM (7.2.2)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.030
High resolution limit [Å]	1.930	1.930
Rmerge	0.130	0.424
Rmeas	0.154	0.504
Rpim	0.081	0.268
Number of reflections	6557	890
<I/σ(I)>	9.6	3.8
Completeness [%]	97.5	91.6
Redundancy	3.4	3.3
CC(1/2)	0.990	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.1	291	200mM CaCl2, 10% PEG 3350