6E92

CA IX mimic Complexed with Steroidal Sulfamate Compound STX 2845

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	42.487, 41.733, 72.611
Unit cell angles	90.00, 104.03, 90.00

Refinement procedure

Resolution	29.327 - 1.772
R-factor	0.1532
Rwork	0.151
R-free	0.18910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.008
RMSD bond angle	1.421
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]	50.000	50.000	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.048	0.029	0.364
Rmeas	0.057	0.034	0.429
Rpim	0.030	0.017	0.226
Number of reflections	31356	1266	942
<I/σ(I)>	13.5
Completeness [%]	93.9	98.1	79.2
Redundancy	3.6	3.4	3.4
CC(1/2)		0.997	0.863

Crystallization Conditions

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