5EPF

Crystal structure of Peroxidoxin BcpB from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2015-11-05
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	55.620, 72.140, 40.170
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.350
R-factor	0.1424
Rwork	0.141
R-free	0.17410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3drn
RMSD bond length	0.008
RMSD bond angle	0.945
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.059	0.034	0.539
Rmeas	0.062	0.036	0.565
Total number of observations	391380
Number of reflections	35895	470	2577
<I/σ(I)>	25.71	55.53	4.84
Completeness [%]	99.0	98.5	97.7
Redundancy	10.9		11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	290	Mycrolytic MCSG1 e6: 20% PEG 3350, 200mM Potassium sulphate ; MytuD.00904.a.B1.PW37743 at 18.3 mg/ml, cryo: 20% EG, 1 step; tray: 266501e6; puck: qmk2-10