6ICO

Pseudomonas putida CBB5 NdmA with theophylline

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 32 2 1
Unit cell lengths	135.881, 135.881, 155.610
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.036 - 1.850
R-factor	0.1747
Rwork	0.174
R-free	0.20330
RMSD bond length	0.009
RMSD bond angle	1.015
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.912
High resolution limit [Å]	1.850	1.850
Rmeas	0.108
Number of reflections	142295
<I/σ(I)>	34.5
Completeness [%]	100.0
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M ammonium citrate/citric acid pH 7.5, 15% w/v PEG 3350, 20% v/v 2-propanol