7Q0C

Mimic carbonic anhydrase IX in complex with Methyl 2-chloro-4-(cyclohexylsulfanyl)-5-sulfamoylbenzoate

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	2013-05-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9755
Spacegroup name	P 1
Unit cell lengths	42.060, 41.348, 72.029
Unit cell angles	90.00, 104.14, 90.00

Refinement procedure

Resolution	41.350 - 1.120
R-factor	0.1637
Rwork	0.160
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hlj
RMSD bond length	0.020
RMSD bond angle	2.532
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.350	41.348	1.180
High resolution limit [Å]	1.120	3.550	1.122
Rmerge		0.061	0.102
Rmeas	0.063	0.087	0.153
Rpim	0.032	0.044	0.079
Number of reflections	146352	5111	13503
<I/σ(I)>	18.9	6.2	6.7
Completeness [%]	81.3	89.7	51.4
Redundancy	3.8	3.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	Crystallization buffer: 0.1M sodium bicine (pH 9.0), 0.2 M ammonium sulfate and 2M sodium malonate (pH 7.0)