6U4T

Carbonic anhydrase 9 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)	0.9775
Spacegroup name	P 1 21 1
Unit cell lengths	42.153, 41.470, 72.050
Unit cell angles	90.00, 103.84, 90.00

Refinement procedure

Resolution	30.428 - 1.356
R-factor	0.1549
Rwork	0.154
R-free	0.17290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.119
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]	32.140	32.140	1.380
High resolution limit [Å]	1.356	7.430	1.360
Rmerge	0.040	0.021	0.556
Rmeas	0.043	0.023	0.630
Rpim	0.017	0.009	0.287
Total number of observations		2197	10901
Number of reflections	52421	352	2403
<I/σ(I)>	25.9	80.2	2.4
Completeness [%]	99.5	98.7	92.6
Redundancy	6.5	6.2	4.5
CC(1/2)	1.000	1.000	0.780

Crystallization Conditions

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