6E8X

CA IX mimic Complexed with Steroidal Sulfamate Compound STX 140

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2017-08-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	42.511, 41.721, 72.656
Unit cell angles	90.00, 104.01, 90.00

Refinement procedure

Resolution	18.919 - 1.600
R-factor	0.1674
Rwork	0.166
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.010
RMSD bond angle	1.740
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10pre_2097)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.630
High resolution limit [Å]	1.600	4.330	1.600
Rmerge	0.059	0.050	0.387
Rmeas	0.068	0.059	0.480
Rpim	0.034	0.030	0.276
Total number of observations	122792
Number of reflections	32755	1721	1513
<I/σ(I)>	15.2
Completeness [%]	99.5	100	93.1
Redundancy	3.7	3.9	2.8
CC(1/2)		0.992	0.762

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	298	1.6M NaCitrate 50mM Tris