4Q07

Crystal structure of chimeric carbonic anhydrase IX with inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-05-21
Detector	PSI PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	41.931, 41.214, 72.066
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	69.860 - 1.150
R-factor	0.131
Rwork	0.128
R-free	0.15800
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.023
RMSD bond angle	2.450
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.862	69.860	1.210
High resolution limit [Å]	1.149	3.630	1.150
Rmerge		0.061	0.204
Total number of observations		9360	30096
Number of reflections	77927
<I/σ(I)>	8.6	8.7	3.3
Completeness [%]	92.0	98.1	73.6
Redundancy	3.5	3.4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	Crystallization buffer was 0.1M sodium BICINE, pH 9, 0.2 M ammonium sulfate and 2M sodium malonate pH 7 made from 1M sodium BICINE and 3.4M sodium malonate, VAPOR DIFFUSION, SITTING DROP, temperature 291K