9FPT

Crystal structure of carbonic anhydrase II with methyl 4-chloro-3-sulfamoyl-benzoate

This is a non-PDB format compatible entry.

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	2018-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979700
Spacegroup name	P 1 21 1
Unit cell lengths	42.126, 40.928, 71.710
Unit cell angles	90.00, 103.99, 90.00

Refinement procedure

Resolution	69.580 - 1.180
R-factor	0.14705
Rwork	0.144
R-free	0.17516
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.131
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.580	1.240
High resolution limit [Å]	1.180	1.180
Rmerge	0.041	0.384
Rmeas	0.050	0.456
Rpim	0.019	0.173
Total number of observations	511224	71440
Number of reflections	75321	10647
<I/σ(I)>	16.9	3.5
Completeness [%]	96.7
Redundancy	6.8	6.7
CC(1/2)	0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M sodium bicine (pH 9) and 2M sodium malonate (pH 7)