Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 3mf4.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "2e2032a4909751cb0f1c91c3167fd917",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 40.919,
    "b": 53.269,
    "c": 57.908,
    "alpha": 61.95,
    "beta": 81.09,
    "gamma": 78.76
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.800],
    "number_observations_unique": 33709,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.070
      },
      {
        "type": "I/SigI",
        "value": 11.200
      },
      {
        "type": "Completeness",
        "value": 86.200
      },
      {
        "type": "Redundancy",
        "value": 1.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.83,1.80],
      "number_observations_unique": 1180,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "Completeness",
          "value": 58.90
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [1.86,1.83],
      "number_observations_unique": 1242,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.259
        },
        {
          "type": "Completeness",
          "value": 64.30
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [1.90,1.86],
      "number_observations_unique": 1517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.224
        },
        {
          "type": "Completeness",
          "value": 78.20
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.90],
      "number_observations_unique": 1862,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 93.80
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [1.98,1.94],
      "number_observations_unique": 1839,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.192
        },
        {
          "type": "Completeness",
          "value": 94.00
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [2.03,1.98],
      "number_observations_unique": 1797,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "Completeness",
          "value": 93.10
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [2.08,2.03],
      "number_observations_unique": 1796,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.147
        },
        {
          "type": "Completeness",
          "value": 92.10
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [2.13,2.08],
      "number_observations_unique": 1819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "Completeness",
          "value": 92.00
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.13],
      "number_observations_unique": 1757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 91.10
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [2.27,2.20],
      "number_observations_unique": 1795,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 91.00
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [2.35,2.27],
      "number_observations_unique": 1765,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "Completeness",
          "value": 91.60
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [2.44,2.35],
      "number_observations_unique": 1791,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 90.90
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.44],
      "number_observations_unique": 1783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 90.60
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.55],
      "number_observations_unique": 1753,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "Completeness",
          "value": 90.20
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.69],
      "number_observations_unique": 1775,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 90.50
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [3.08,2.86],
      "number_observations_unique": 1747,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 89.70
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.08],
      "number_observations_unique": 1784,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.057
        },
        {
          "type": "Completeness",
          "value": 90.70
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.39],
      "number_observations_unique": 1656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 85.10
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    },
    {
      "resolution_limits": [4.88,3.88],
      "number_observations_unique": 1546,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 78.90
        },
        {
          "type": "Redundancy",
          "value": 1.80
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.88],
      "number_observations_unique": 1505,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "Completeness",
          "value": 77.10
        },
        {
          "type": "Redundancy",
          "value": 1.90
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.860
High resolution limit [Å]	1.800	4.880	1.830
R(merge)	0.0700	0.0520	0.2590
Completeness [%]	86.2	77.1	64.3
Multiplicity	1.9	1.9	1.9

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.880	0.0520	77.1	1.9
4.880	-	3.880	0.0490	78.9	1.8
3.880	-	3.390	0.0490	85.1	1.9
3.390	-	3.080	0.0570	90.7	1.9
3.080	-	2.860	0.0610	89.7	1.9
2.860	-	2.690	0.0710	90.5	1.9
2.690	-	2.550	0.0770	90.2	1.9
2.550	-	2.440	0.0810	90.6	1.9
2.440	-	2.350	0.0940	90.9	1.9
2.350	-	2.270	0.0980	91.6	1.9
2.270	-	2.200	0.1060	91.0	2.0
2.200	-	2.130	0.1170	91.1	2.0
2.130	-	2.080	0.1290	92.0	2.0
2.080	-	2.030	0.1470	92.1	2.0
2.030	-	1.980	0.1550	93.1	2.0
1.980	-	1.940	0.1920	94.0	1.9
1.940	-	1.900	0.1920	93.8	1.9
1.900	-	1.860	0.2240	78.2	1.9
1.860	-	1.830	0.2590	64.3	1.9
1.830	-	1.800	0.2900	58.9	1.9