8RAR

Crystal structure of chimeric human carbonic anhydrase IX with N-butyl-4-chloro-2-(cyclohexylsulfanyl)-5-sulfamoylbenzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-07
Detector	PSI PILATUS 6M
Wavelength(s)	0.97552
Spacegroup name	P 1 21 1
Unit cell lengths	42.132, 41.269, 72.402
Unit cell angles	90.00, 104.34, 90.00

Refinement procedure

Resolution	40.820 - 1.150
R-factor	0.14477
Rwork	0.141
R-free	0.18011
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.855
Data reduction software	XDS
Data scaling software	SCALA (3.3.22 : 21/07/13)
Phasing software	MOLREP (Vers 11.7.02; 29.05.2019)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.150	1.210
High resolution limit [Å]	1.150	1.150
Rmerge	0.118	1.335
Rmeas	0.140
Rpim	0.074	0.719
Number of reflections	81933	9111
<I/σ(I)>	5.8	1.1
Completeness [%]	94.7	72.7
Redundancy	6.5	4.8
CC(1/2)	0.997	0.271

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	291	0.1M Na-Bicine pH9, 2M Na-Malonate pH7, 0.2M Ammonium Sulfate