6T4N

Human Carbonic anhydrase II bound by 2,4,6-trimethylbenzenesulfonamide

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	2016-12-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976800
Spacegroup name	P 1 21 1
Unit cell lengths	42.115, 41.106, 71.861
Unit cell angles	90.00, 104.14, 90.00

Refinement procedure

Resolution	40.840 - 1.400
R-factor	0.1723
Rwork	0.170
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.012
RMSD bond angle	1.990
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	69.683	69.683	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge		0.023	0.224
Rmeas	0.040	0.030	0.264
Rpim	0.016	0.012	0.106
Total number of observations	301331	10329	40320
Number of reflections	46739	1577	6704
<I/σ(I)>	26.1	61.8	6.8
Completeness [%]	99.1	99.6	98.5
Redundancy	6.4	6.5	6

Crystallization Conditions

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