9HLV

Crystal structure of MnmA from Streptococcus pneumoniae in complex with AMP

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-05-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978
Spacegroup name	P 32 2 1
Unit cell lengths	94.313, 94.313, 158.812
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.830 - 1.850
R-factor	0.1677
Rwork	0.167
R-free	0.17830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.872
Data reduction software	XDS (Jun 30, 2024)
Data scaling software	STARANISO (2.4.16)
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.833	19.833	1.992
High resolution limit [Å]	1.850	5.466	1.850
Rmerge	0.122	0.040	2.469
Rmeas	0.125	0.041	2.532
Rpim	0.028	0.009	0.558
Total number of observations	1178255	55271	58437
Number of reflections	57321	2866	2866
<I/σ(I)>	17.45	56.83	1.47
Completeness [%]	95.7	100	70.7
Completeness (spherical) [%]	81.6	100.0	20.8
Completeness (ellipsoidal) [%]	95.7	100.0	70.7
Redundancy	20.56	19.29	20.39
CC(1/2)	0.999	0.999	0.459
Anomalous completeness (spherical)	80.9	100.0	20.1
Anomalous completeness	95.7	100.0	71.3
Anomalous redundancy	10.8	10.8	10.7
CC(ano)	-0.171	-0.281	-0.025
|DANO|/σ(DANO)	0.7	0.8	0.7

Diffraction limits	Principal axes of ellipsoid fitted to diffraction cut-off surface
2.022 Å	1.000, 1.000, 1.000
2.022 Å	0.000, 0.000, 0.000
1.831 Å	0.000, 0.000, 0.000
Criteria used in determination of diffraction limits	local <I/sigmaI> ≥ 1.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	1.75M ammonium sulfate, 5% w/v PEG 400, 0.1M MES pH 6.5