6T5C

Human Carbonic anhydrase II bound by anthracene-9-sulfonamide

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	2016-07-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979700
Spacegroup name	P 1 21 1
Unit cell lengths	42.309, 41.313, 71.971
Unit cell angles	90.00, 104.26, 90.00

Refinement procedure

Resolution	69.750 - 1.220
R-factor	0.1259
Rwork	0.123
R-free	0.15320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.017
RMSD bond angle	2.134
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]	69.753	69.753	1.290
High resolution limit [Å]	1.219	3.860	1.220
Rmerge		0.035	0.087
Rmeas	0.044	0.042	0.112
Rpim	0.017	0.016	0.044
Total number of observations	459333	15685	50010
Number of reflections	68705	2376	8504
<I/σ(I)>	29.3	50.7	12.9
Completeness [%]	95.7	99.7	81.7
Redundancy	6.7	6.6	5.9

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