5UKV

DHp domain of PhoR of M. tuberculosis - SeMet

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-11-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 1 21 1
Unit cell lengths	23.215, 74.593, 45.467
Unit cell angles	90.00, 97.31, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.1812
Rwork	0.179
R-free	0.21170
Structure solution method	SAD
RMSD bond length	0.027
RMSD bond angle	2.407
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHELXD
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.930
High resolution limit [Å]	1.900	5.130	1.900
Rmerge	0.176	0.155	0.484
Rmeas	0.195	0.172	0.599
Rpim	0.081	0.074	0.345
Number of reflections	11719		507
<I/σ(I)>	6.3
Completeness [%]	96.8	100	81.5
Redundancy	4.7	5.6	2
CC(1/2)		0.981	0.772

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7.2	293	PEG 200, sodium potassium phosphate, potassium iodide