9CQ2

CtfAB E46D active site mutant hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-03-12
Detector	MAR CCD 300 mm
Wavelength(s)	1.00
Spacegroup name	P 41 21 2
Unit cell lengths	131.368, 131.368, 158.423
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.190 - 2.200
R-factor	0.1707
Rwork	0.169
R-free	0.21960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.265
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.190	2.279
High resolution limit [Å]	2.200	2.200
Rmerge	0.186	1.224
Rmeas	0.193
Number of reflections	70761	6936
<I/σ(I)>	13.79
Completeness [%]	100.0	99.98
Redundancy	14.4	13.1
CC(1/2)	0.998	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.15	100 mM Na Acetate (pH 4.9-5.5), 6-10% PEG 3350