9FPQ

Crystal structure of carbonic anhydrase II with methyl 4-benzylsulfanyl-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	2017-12-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976200
Spacegroup name	P 1 21 1
Unit cell lengths	42.302, 41.279, 72.213
Unit cell angles	90.00, 104.21, 90.00

Refinement procedure

Resolution	70.000 - 1.500
R-factor	0.172
Rwork	0.169
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.801
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]	70.002	70.002	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge		0.032	0.248
Rmeas	0.057	0.039	0.288
Rpim	0.022	0.015	0.112
Total number of observations	258122	8606	35751
Number of reflections	38824	1304	5605
<I/σ(I)>	15.9	37	4.9
Completeness [%]	99.6	99.7	99.2
Redundancy	6.6	6.6	6.4

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