8RBP

Crystal structure of chimeric human carbonic anhydrase IX with 4-chloro-2-(cyclohexylsulfanyl)-N-(2-hydroxyethyl)-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	42.122, 41.305, 72.116
Unit cell angles	90.00, 104.29, 90.00

Refinement procedure

Resolution	69.880 - 1.150
R-factor	0.12046
Rwork	0.118
R-free	0.14572
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.857
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP (11.7.02)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.880	1.210
High resolution limit [Å]	1.150	1.150
Rmerge	0.049	0.237
Rmeas	0.059	0.296
Rpim	0.022	0.125
Number of reflections	81171	9330
<I/σ(I)>	17.4	5.6
Completeness [%]	95.1	75.2
Redundancy	6.5	5.2

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