5JJ8

Crystal Structure of the Beta Carbonic Anhydrase psCA3 isolated from Pseudomonas aeruginosa - alternate crystal packing form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-25
Detector	ADSC QUANTUM 270
Wavelength(s)	0.9177
Spacegroup name	P 2 21 21
Unit cell lengths	88.429, 69.362, 77.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.553 - 2.585
R-factor	0.2148
Rwork	0.212
R-free	0.27510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rxy
RMSD bond length	0.009
RMSD bond angle	1.243
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (dev_1839)

Data quality characteristics

	Overall
Low resolution limit [Å]	35.553
High resolution limit [Å]	2.585
Number of reflections	14191
<I/σ(I)>	17.3
Completeness [%]	91.5
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	Hampton Research Crystal Screen 2, PEG/Ion, PEG/Ion 2, an in-house sodium citrate screen (screening conditions varied from 1.1 to 1.8 M sodium citrate, Tris-HCl pH 7.1-8.1), and an in-house ammonium sulfate screen (screening conditions varied from 1.8 M to 2.8 M ammonium sulfate, 0.1 M malic acid, 0.1 M imidazole pH 7.0-8.5) prepared by the Rigaku Alchemist DT were used to screen for optimum crystallization conditions.