6YH9

Crystal structure of chimeric carbonic anhydrase XII with 2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

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	2012-11-30
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.826607
Spacegroup name	P 1 21 1
Unit cell lengths	41.734, 40.869, 70.920
Unit cell angles	90.00, 103.34, 90.00

Refinement procedure

Resolution	40.620 - 1.550
R-factor	0.1698
Rwork	0.166
R-free	0.20410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q09
RMSD bond length	0.010
RMSD bond angle	1.817
Data reduction software	XDS
Data scaling software	SCALA (3.2.19)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.010	69.007	1.630
High resolution limit [Å]	1.550	4.900	1.550
Rmerge	0.060	0.035	0.376
Rmeas	0.068	0.040	0.441
Rpim	0.026	0.016	0.167
Total number of observations	226751	7295	33143
Number of reflections	33601	1124	4869
<I/σ(I)>	18.3	43.4	4.5
Completeness [%]	98.8	98.8	98.8
Redundancy	6.7	6.5	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		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