5M1T

PaMucR Phosphodiesterase, c-di-GMP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	46.370, 116.110, 52.140
Unit cell angles	90.00, 102.52, 90.00

Refinement procedure

Resolution	45.270 - 2.270
R-factor	0.1975
Rwork	0.195
R-free	0.23821
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2r6o
RMSD bond length	0.011
RMSD bond angle	1.440
Data reduction software	xia2
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.270	45.270	2.330
High resolution limit [Å]	2.270	10.150	2.270
Rmerge	0.167	0.270	0.677
Number of reflections	24883
<I/σ(I)>	11.3	55.1	2.9
Completeness [%]	99.9	98	99.8
Redundancy	6.9	6.5	6.9
CC(1/2)	0.994	0.999	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	0.055M MES, 0.045M Imidazole, 12.5% PEG 1000, 12.5% PEG3350, 12.5% MPD, 0.03M diethyleneglycol, 0.03M triethyleneglycol, 0.03M tetraethyleneglycol, 0.03M pentaethyleneglycol