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

Data quality metrics extracted from 4wkp.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": "1287e064e7e97b8c6c908472b79d6794",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 72.706,
    "b": 74.078,
    "c": 176.328,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.07500],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.580],
    "number_observations": 1005870,
    "number_observations_unique": 128267,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.107
      },
      {
        "type": "I/SigI",
        "value": 7.800
      },
      {
        "type": "Completeness",
        "value": 98.400
      },
      {
        "type": "Redundancy",
        "value": 7.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.610,1.580],
      "number_observations_unique": 6101,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.874
        },
        {
          "type": "I/SigI",
          "value": 2.27
        },
        {
          "type": "Completeness",
          "value": 94.300
        },
        {
          "type": "Redundancy",
          "value": 7.300
        }
      ]
    },
    {
      "resolution_limits": [1.640,1.610],
      "number_observations_unique": 6391,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.803
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.640],
      "number_observations_unique": 6473,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.681
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.700,1.670],
      "number_observations_unique": 6431,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.700],
      "number_observations_unique": 6435,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.499
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.780,1.740],
      "number_observations_unique": 6474,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.432
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.780],
      "number_observations_unique": 6456,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.364
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.870,1.820],
      "number_observations_unique": 6471,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.306
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [1.930,1.870],
      "number_observations_unique": 6447,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.930],
      "number_observations_unique": 6492,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.060,1.990],
      "number_observations_unique": 6484,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.140,2.060],
      "number_observations_unique": 6485,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.131
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.240,2.140],
      "number_observations_unique": 6267,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.136
        },
        {
          "type": "Completeness",
          "value": 96.400
        },
        {
          "type": "Redundancy",
          "value": 6.500
        }
      ]
    },
    {
      "resolution_limits": [2.360,2.240],
      "number_observations_unique": 6410,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.360],
      "number_observations_unique": 6510,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.200
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.510],
      "number_observations_unique": 6553,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.084
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.700],
      "number_observations_unique": 6570,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.100
        }
      ]
    },
    {
      "resolution_limits": [3.400,2.970],
      "number_observations_unique": 6602,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 8.000
        }
      ]
    },
    {
      "resolution_limits": [4.290,3.400],
      "number_observations_unique": 5286,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "Completeness",
          "value": 79.300
        },
        {
          "type": "Redundancy",
          "value": 6.800
        }
      ]
    },
    {
      "resolution_limits": [50.000,4.290],
      "number_observations_unique": 6929,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.800
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	1.640
High resolution limit [Å]	1.580	4.290	1.610
R(merge)	0.1070	0.0440	0.8030
Completeness [%]	98.4	99.8	100.0
Multiplicity	7.8	7.8	8.1

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	4.290	0.0440	99.8	7.8
4.290	-	3.400	0.0490	79.3	6.8
3.400	-	2.970	0.0650	100.0	8.0
2.970	-	2.700	0.0800	100.0	8.1
2.700	-	2.510	0.0840	100.0	8.1
2.510	-	2.360	0.0950	100.0	8.2
2.360	-	2.240	0.1190	98.4	6.6
2.240	-	2.140	0.1360	96.4	6.5
2.140	-	2.060	0.1310	100.0	8.2
2.060	-	1.990	0.1540	100.0	8.2
1.990	-	1.930	0.2380	100.0	8.1
1.930	-	1.870	0.2800	100.0	8.0
1.870	-	1.820	0.3060	100.0	8.1
1.820	-	1.780	0.3640	100.0	8.1
1.780	-	1.740	0.4320	100.0	8.1
1.740	-	1.700	0.4990	100.0	8.1
1.700	-	1.670	0.5590	100.0	8.1
1.670	-	1.640	0.6810	100.0	8.1
1.640	-	1.610	0.8030	100.0	8.1
1.610	-	1.580	0.8740	94.3	7.3