4WKW

Crystal Structure of a Conserved Hypothetical Protein from Mycobacterium leprae Determined by Iodide SAD Phasing

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-18
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	84.570, 84.190, 71.710
Unit cell angles	90.00, 113.52, 90.00

Refinement procedure

Resolution	41.400 - 2.300
R-factor	0.1912
Rwork	0.189
R-free	0.23470
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.026
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1810))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	10.290	2.360
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.051	0.017	0.432
Rmeas	0.063	0.021	0.529
Total number of observations	59395
Number of reflections	20285	427	1405
<I/σ(I)>	15.83	48.34	3.19
Completeness [%]	98.4	97	93.2
Redundancy	2.9		2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	at 40mg/ml mixed 1:1 with MCSG1(b1): 20% PEG-4000, 01.M MES/NaOH, pH=6.5, 0.6M NaCl