6U4Q

Carbonic anhydrase 2 in complex with SB4197

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97750
Spacegroup name	P 1 21 1
Unit cell lengths	42.342, 41.226, 72.096
Unit cell angles	90.00, 104.25, 90.00

Refinement procedure

Resolution	29.085 - 1.306
R-factor	0.152
Rwork	0.151
R-free	0.16650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.093
Data scaling software	Aimless (0.5.32)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.940	34.940	1.330
High resolution limit [Å]	1.306	7.150	1.310
Rmerge	0.049	0.032	0.589
Rmeas	0.053	0.034	0.666
Rpim	0.020	0.013	0.301
Total number of observations		2384	7363
Number of reflections	54433	388	1639
<I/σ(I)>	21.2	54.7	2.3
Completeness [%]	92.9	98.8	56.5
Redundancy	6.6	6.1	4.5
CC(1/2)	0.999	0.999	0.776

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1.6 M sodium citrate, 50 mM Tris