9FPR

Crystal structure of carbonic anhydrase II with methyl 4-(2-phenylethylsulfanyl)-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	42.332, 41.317, 72.050
Unit cell angles	90.00, 104.51, 90.00

Refinement procedure

Resolution	39.980 - 1.460
R-factor	0.147
Rwork	0.141
R-free	0.20910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.037
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]	40.981	40.981	1.540
High resolution limit [Å]	1.460	4.620	1.460
Rmerge		0.031	0.389
Rmeas	0.056	0.037	0.449
Rpim	0.021	0.014	0.167
Total number of observations	288108	9578	41329
Number of reflections	41447	1387	5955
<I/σ(I)>	19.6	46.9	4.6
Completeness [%]	98.7	99.4	97.7
Redundancy	7	6.9	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	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