5JN7

Carbonic Anhydrase II In Complex WITH U-CH3

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	2015-10-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	42.308, 41.378, 72.036
Unit cell angles	90.00, 104.12, 90.00

Refinement procedure

Resolution	29.134 - 1.517
R-factor	0.1666
Rwork	0.165
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.388
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.550
High resolution limit [Å]	1.520	4.130	1.520
Rmerge	0.069	0.055	0.489
Rmeas	0.075	0.059	0.533
Rpim	0.027	0.022	0.208
Total number of observations	257545
Number of reflections	34770
<I/σ(I)>	8.8
Completeness [%]	92.2	98.4	57.8
Redundancy	7.4	7.3	6
CC(1/2)		0.998	0.896

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.6 M Na-Citrate, 50 mM Tris, pH 7.8