4Q08

Crystal structure of chimeric carbonic anhydrase XII with inhibitor

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	2013-05-23
Detector	PSI PILATUS 6M
Wavelength(s)	0.826606
Spacegroup name	P 1 21 1
Unit cell lengths	41.821, 41.058, 71.468
Unit cell angles	90.00, 103.56, 90.00

Refinement procedure

Resolution	40.650 - 1.070
R-factor	0.131
Rwork	0.128
R-free	0.15600
Structure solution method	MR
Starting model (for MR)	3hlj
RMSD bond length	0.024
RMSD bond angle	2.492
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]	41.058	41.060	1.120
High resolution limit [Å]	1.065	3.370	1.060
Rmerge		0.024	0.339
Total number of observations		11396	26510
Number of reflections	98666
<I/σ(I)>	14	19.8	2
Completeness [%]	93.7	99.2	75
Redundancy	3.1	3.3	2.3

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