9FPS

Crystal structure of carbonic anhydrase II with methyl 4-methylsulfanyl-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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976200
Spacegroup name	P 1 21 1
Unit cell lengths	42.314, 41.169, 72.026
Unit cell angles	90.00, 104.40, 90.00

Refinement procedure

Resolution	39.940 - 1.390
R-factor	0.1464
Rwork	0.142
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.023
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.985	40.985	1.470
High resolution limit [Å]	1.390	4.400	1.390
Rmerge		0.032	0.377
Rmeas	0.044	0.039	0.443
Rpim	0.017	0.015	0.168
Total number of observations	329733	11052	45611
Number of reflections	47284	1603	6691
<I/σ(I)>	24.2	58	4.7
Completeness [%]	97.6	99.2	94.9
Redundancy	7	6.9	6.8

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)