6ICN

Pseudomonas putida CBB5 NdmA with caffeine

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	135.938, 135.938, 155.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.756 - 1.650
R-factor	0.1733
Rwork	0.173
R-free	0.20360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.004
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	1.680
High resolution limit [Å]	1.650	1.650
Rmeas	0.091	0.543
Number of reflections	198567
<I/σ(I)>	29
Completeness [%]	99.8
Redundancy	5.2

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