5WOP

High Resolution Structure of Mutant CA09-PB2cap

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	2017-04-23
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	36.863, 72.429, 61.316
Unit cell angles	90.00, 103.18, 90.00

Refinement procedure

Resolution	39.000 - 1.520
R-factor	0.1511
Rwork	0.148
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5eg7
RMSD bond length	0.026
RMSD bond angle	2.239
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.430	72.430	1.550
High resolution limit [Å]	1.520	8.330	1.520
Rmerge	0.063	0.026	0.631
Rmeas	0.076	0.031	0.763
Rpim	0.042	0.018	0.425
Number of reflections	47950
<I/σ(I)>	11
Completeness [%]	99.3	94.5	100
Redundancy	3.2	3	3.2
CC(1/2)	0.998	0.999	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.86	277	0.1 M ammonium acetate, 0.1 M Bis Tris, pH 5.86, 20% PEG8000