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

Data quality metrics extracted from 5hr3.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": "52c30956b9e0aab513ffe716338b1693",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 29.238,
    "b": 33.124,
    "c": 47.185,
    "alpha": 75.75,
    "beta": 88.85,
    "gamma": 68.83
  },
  "wavelengths": [0.92020],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [16.227,1.100],
    "number_observations": 117251,
    "number_observations_unique": 59930,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.036
      },
      {
        "type": "I/SigI",
        "value": 14.800
      },
      {
        "type": "Completeness",
        "value": 93.000
      },
      {
        "type": "Redundancy",
        "value": 2.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.140,1.100],
      "number_observations_unique": 5757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.242
        },
        {
          "type": "Completeness",
          "value": 89.200
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [1.180,1.140],
      "number_observations_unique": 5832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "Completeness",
          "value": 91.000
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    },
    {
      "resolution_limits": [1.240,1.180],
      "number_observations_unique": 5920,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.158
        },
        {
          "type": "Completeness",
          "value": 91.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.300,1.240],
      "number_observations_unique": 5992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.135
        },
        {
          "type": "Completeness",
          "value": 92.900
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.390,1.300],
      "number_observations_unique": 6016,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.106
        },
        {
          "type": "Completeness",
          "value": 93.000
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.490,1.390],
      "number_observations_unique": 6076,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 94.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.490],
      "number_observations_unique": 6131,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "Completeness",
          "value": 94.700
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [1.880,1.640],
      "number_observations_unique": 6161,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "Completeness",
          "value": 95.600
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [2.370,1.880],
      "number_observations_unique": 6212,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 2.000
        }
      ]
    },
    {
      "resolution_limits": [50.000,2.370],
      "number_observations_unique": 5833,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.022
        },
        {
          "type": "Completeness",
          "value": 90.600
        },
        {
          "type": "Redundancy",
          "value": 1.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	16.227	50.000	1.180
High resolution limit [Å]	1.100	2.370	1.140
R(merge)	0.0360	0.0220	0.1860
Completeness [%]	93.0	90.6	91.0
Multiplicity	2.0	1.9	1.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	2.370	0.0220	90.6	1.9
2.370	-	1.880	0.0300	96.1	2.0
1.880	-	1.640	0.0460	95.6	2.0
1.640	-	1.490	0.0610	94.7	2.0
1.490	-	1.390	0.0830	94.6	2.0
1.390	-	1.300	0.1060	93.0	2.0
1.300	-	1.240	0.1350	92.9	2.0
1.240	-	1.180	0.1580	91.9	2.0
1.180	-	1.140	0.1860	91.0	1.9
1.140	-	1.100	0.2420	89.2	1.9