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

Data quality metrics extracted from 4f0l.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": "a8c52ffd5b04ee09534089f4955e46bf",
  "space_group_name": "P 1",
  "unit_cell": {
    "a": 53.592,
    "b": 62.192,
    "c": 68.926,
    "alpha": 92.75,
    "beta": 95.49,
    "gamma": 112.32
  },
  "wavelengths": [0.97740],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,2.050],
    "number_observations_unique": 49766,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 8.400
      },
      {
        "type": "Completeness",
        "value": 97.900
      },
      {
        "type": "Redundancy",
        "value": 2.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.09,2.05],
      "number_observations_unique": 2456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 96.50
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.12,2.09],
      "number_observations_unique": 2459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.187
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.16,2.12],
      "number_observations_unique": 2476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 96.80
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.21,2.16],
      "number_observations_unique": 2520,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.21],
      "number_observations_unique": 2449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.152
        },
        {
          "type": "Completeness",
          "value": 97.50
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.31,2.26],
      "number_observations_unique": 2476,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.150
        },
        {
          "type": "Completeness",
          "value": 97.00
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.31],
      "number_observations_unique": 2479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.43,2.37],
      "number_observations_unique": 2484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.50,2.43],
      "number_observations_unique": 2474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.126
        },
        {
          "type": "Completeness",
          "value": 97.40
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.50],
      "number_observations_unique": 2503,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 97.60
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.58],
      "number_observations_unique": 2521,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.103
        },
        {
          "type": "Completeness",
          "value": 98.30
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.68],
      "number_observations_unique": 2469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "Completeness",
          "value": 98.20
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.78],
      "number_observations_unique": 2481,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.091
        },
        {
          "type": "Completeness",
          "value": 97.70
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [3.06,2.91],
      "number_observations_unique": 2506,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.087
        },
        {
          "type": "Completeness",
          "value": 98.00
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [3.25,3.06],
      "number_observations_unique": 2480,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 97.80
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [3.51,3.25],
      "number_observations_unique": 2479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.076
        },
        {
          "type": "Completeness",
          "value": 98.10
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [3.86,3.51],
      "number_observations_unique": 2511,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 98.00
        },
        {
          "type": "Redundancy",
          "value": 2.10
        }
      ]
    },
    {
      "resolution_limits": [4.42,3.86],
      "number_observations_unique": 2504,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.067
        },
        {
          "type": "Completeness",
          "value": 98.60
        },
        {
          "type": "Redundancy",
          "value": 2.10
        }
      ]
    },
    {
      "resolution_limits": [5.56,4.42],
      "number_observations_unique": 2525,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [50.00,5.56],
      "number_observations_unique": 2514,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "Completeness",
          "value": 99.10
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	5.560	2.090
R(merge)	0.0860	0.0640	0.1870
Completeness [%]	97.9	99.1	97.8
Multiplicity	2.2	2.2	2.2

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	5.560	0.0640	99.1	2.2
5.560	-	4.420	0.0640	99.1	2.2
4.420	-	3.860	0.0670	98.6	2.1
3.860	-	3.510	0.0690	98.0	2.1
3.510	-	3.250	0.0760	98.1	2.2
3.250	-	3.060	0.0810	97.8	2.2
3.060	-	2.910	0.0870	98.0	2.2
2.910	-	2.780	0.0910	97.7	2.2
2.780	-	2.680	0.0990	98.2	2.2
2.680	-	2.580	0.1030	98.3	2.2
2.580	-	2.500	0.1150	97.6	2.2
2.500	-	2.430	0.1260	97.4	2.2
2.430	-	2.370	0.1250	97.8	2.2
2.370	-	2.310	0.1310	98.2	2.2
2.310	-	2.260	0.1500	97.0	2.2
2.260	-	2.210	0.1520	97.5	2.2
2.210	-	2.160	0.1640	97.8	2.2
2.160	-	2.120	0.1750	96.8	2.2
2.120	-	2.090	0.1870	97.8	2.2
2.090	-	2.050	0.2110	96.5	2.2