6T4P

Human Carbonic anhydrase II bound by napthalene-1-sulfonamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-11-19
Detector	MAR555 FLAT PANEL
Wavelength(s)	0.8150
Spacegroup name	P 1 21 1
Unit cell lengths	42.072, 41.159, 71.704
Unit cell angles	90.00, 104.08, 90.00

Refinement procedure

Resolution	26.570 - 1.750
R-factor	0.1652
Rwork	0.162
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ht0
RMSD bond length	0.011
RMSD bond angle	1.849
Data reduction software	MOSFLM
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]	31.960	31.960	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge	0.071	0.066	0.115
Rmeas	0.081	0.076	0.140
Rpim	0.031	0.034	0.058
Total number of observations	163532	3578	19108
Number of reflections	23997	681	3508
<I/σ(I)>	23.3	31.4	8.6
Completeness [%]	98.9	83.2	99.6
Redundancy	6.8	5.3	5.4

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