5M78

Human Carbonic Anhydrase II in complex with fragment-like inhibitor.

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	2015-11-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.799900
Spacegroup name	P 1 21 1
Unit cell lengths	42.439, 41.423, 72.243
Unit cell angles	90.00, 104.75, 90.00

Refinement procedure

Resolution	35.631 - 1.077
R-factor	0.1261
Rwork	0.125
R-free	0.14400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ks3
RMSD bond length	0.007
RMSD bond angle	0.969
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.423	1.140
High resolution limit [Å]	1.077	1.077
Rmerge		0.399
Number of reflections	103054
<I/σ(I)>	9.87	2.36
Completeness [%]	98.3	95
Redundancy	3.7	3.64
CC(1/2)	0.998	0.846

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	291	Crystallization: 2 uL protein solution in 50 mM Tris, pH=7.8 mixed with 2 uL (NH4)2SO4, 100 mM Tris, pH=7.8, satured with PCMB and placed as hanging drop. Crystals appeared after a few days. The crystal for data collection was soaked in 5 uL containing 35 % PEG 3350 (50 % w/v), 20 % NaCl (1 M), 25 % PEG 400, 10 % H2O, 10 % Ligandstock in DMSO (1 M)