1GU9

Crystal Structure of Mycobacterium tuberculosis Alkylperoxidase AhpD

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	110
Detector technology	CCD
Collection date	2001-06-15
Detector	MARRESEARCH
Wavelength(s)	0.88550,0.918400,0.978900 , 0.97877
Spacegroup name	C 1 2 1
Unit cell lengths	186.377, 117.280, 88.986
Unit cell angles	90.00, 113.97, 90.00

Refinement procedure

Resolution	500.000 * - 1.900
R-factor	0.243
Rwork	0.243
R-free	0.31000 *
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	18.709 *
Data reduction software	HKL
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	500.000 *	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.072	0.420
Total number of observations	1263412 *
Number of reflections	136927
<I/σ(I)>	7.2	2.75
Completeness [%]	99.5	99.3
Redundancy	3.7	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2 *	4 *	100MM SODIUM CITRATE BUFFER, PH 5.6, CONTAINING 200MM AMMONIUM ACETATE AND 26% PEG 4000. MIXED IN EQUAL VOLUME WITH AHPD (4.5 MG/ML) IN 25 MM MOPS BUFFER, PH 7.2, CONTAINING 50 MM KCL, 10% GLYCEROL, 0.1MM EDTA

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium citrate	100 (mM)	pH5.6
2	1	reservoir	ammonium acetate	200 (mM)
3	1	reservoir	PEG4000	26 (%)
4	1	drop	protein	4.5 (mg/ml)
5	1	drop	MOPS	25 (mM)	pH7.2
6	1	drop		50 (mM)
7	1	drop	glycerol	10 (%)
8	1	drop	EDTA	0.1 (mM)
9	1	drop	dithiothreitol	5.0 (mM)