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

Data quality metrics extracted from 3bjq.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": "0ab1e84bcf2a614ce5aa47b31189acea",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 93.39,
    "b": 188.32,
    "c": 105.15,
    "alpha": 90.0,
    "beta": 106.6,
    "gamma": 90.0
  },
  "wavelengths": [0.91840,0.97916,0.91162],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [49.147,2.05],
    "number_observations_unique": 216795,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.091
      },
      {
        "type": "I/SigI",
        "value": 11.240
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 5.49
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.08,2.05],
      "number_observations": 34704,
      "number_observations_unique": 9184,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.847
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 99.30
        },
        {
          "type": "Redundancy",
          "value": 3.78
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.08],
      "number_observations": 74779,
      "number_observations_unique": 19575,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.712
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.24,2.15],
      "number_observations": 83063,
      "number_observations_unique": 21729,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.580
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.24],
      "number_observations": 77523,
      "number_observations_unique": 20338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.463
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.47,2.34],
      "number_observations": 83466,
      "number_observations_unique": 21757,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.342
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.62,2.47],
      "number_observations": 77071,
      "number_observations_unique": 20062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.258
        },
        {
          "type": "I/SigI",
          "value": 5.2
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [2.82,2.62],
      "number_observations": 121653,
      "number_observations_unique": 20550,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "I/SigI",
          "value": 7.6
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.82],
      "number_observations": 154602,
      "number_observations_unique": 20614,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "I/SigI",
          "value": 11.3
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.55,3.10],
      "number_observations": 161091,
      "number_observations_unique": 20939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 18.4
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [4.47,3.55],
      "number_observations": 161250,
      "number_observations_unique": 20942,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 27.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [49.147,4.47],
      "number_observations": 160172,
      "number_observations_unique": 21105,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 34.1
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	49.147	49.147	2.150
High resolution limit [Å]	2.050	4.470	2.080
R(merge)	0.0910	0.0460	0.7120
Completeness [%]	99.7	99.7	99.8
Multiplicity	5.5	-	-

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
49.147	-	4.470	0.0460	99.7	-
4.470	-	3.550	0.0580	99.8	-
3.550	-	3.100	0.1140	99.8	-
3.100	-	2.820	0.2270	99.8	-
2.820	-	2.620	0.3000	99.8	-
2.620	-	2.470	0.2580	99.8	-
2.470	-	2.340	0.3420	99.8	-
2.340	-	2.240	0.4630	99.6	-
2.240	-	2.150	0.5800	99.8	-
2.150	-	2.080	0.7120	99.8	-
2.080	-	2.050	0.8470	99.3	3.8