7Q0D

Human carbonic anhydrase I in complex with Methyl 2-(benzenesulfonyl)-4-chloro-5-sulfamoylbenzoate

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	2015-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03320
Spacegroup name	P 21 21 21
Unit cell lengths	62.039, 73.235, 120.473
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.160 - 1.240
R-factor	0.1335
Rwork	0.131
R-free	0.15770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1CAB
RMSD bond length	0.030
RMSD bond angle	2.420
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.039	62.039	1.310
High resolution limit [Å]	1.243	3.930	1.243
Rmerge		0.075	0.194
Rmeas	0.083	0.082	0.216
Rpim	0.022	0.023	0.063
Total number of observations	1961733
Number of reflections	151876	5236	19941
<I/σ(I)>	22	5.9	3.8
Completeness [%]	98.3	99.6	89.6
Redundancy	12.9	12.8	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer: 0.1 M Tris-HCl (pH 8.5), 0.2 M ammonium acetate and 24% PEG4000