9VEX

Crystal structure of CpaO in complex with beta-CPA

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	CCD
Collection date	2022-08-09
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	P 65
Unit cell lengths	118.740, 118.740, 69.204
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.900 - 1.660
R-factor	0.17852
Rwork	0.177
R-free	0.19844
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.401
Data reduction software	HKL-2000
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.073
Rmeas	0.079	0.514
Number of reflections	61345	3268
<I/σ(I)>	23.32	4.06
Completeness [%]	93.5	100
Redundancy	7.2
CC(1/2)		0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M sodium citrate tribasic dihydrate buffer, pH 5.6, with 2.0 M ammonium sulfate