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

Data quality metrics extracted from 4j9u.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": "62231d03fa8b67283870c096a4b77e66",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 133.725,
    "b": 146.627,
    "c": 163.672,
    "alpha": 90.00,
    "beta": 99.32,
    "gamma": 90.00
  },
  "wavelengths": [1.25150],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,3.800],
    "number_observations_unique": 61373,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.144
      },
      {
        "type": "I/SigI",
        "value": 8.600
      },
      {
        "type": "Completeness",
        "value": 99.700
      },
      {
        "type": "Redundancy",
        "value": 7.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.870,3.800],
      "number_observations_unique": 3040,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.814
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 6.300
        }
      ]
    },
    {
      "resolution_limits": [3.940,3.870],
      "number_observations_unique": 3019,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.691
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 6.400
        }
      ]
    },
    {
      "resolution_limits": [4.010,3.940],
      "number_observations_unique": 3007,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.562
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.600
        }
      ]
    },
    {
      "resolution_limits": [4.090,4.010],
      "number_observations_unique": 3075,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.465
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 6.700
        }
      ]
    },
    {
      "resolution_limits": [4.180,4.090],
      "number_observations_unique": 3061,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.360
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [4.280,4.180],
      "number_observations_unique": 3015,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 6.900
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.280],
      "number_observations_unique": 3080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.280
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.000
        }
      ]
    },
    {
      "resolution_limits": [4.500,4.390],
      "number_observations_unique": 3058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [4.640,4.500],
      "number_observations_unique": 3062,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.209
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.200
        }
      ]
    },
    {
      "resolution_limits": [4.790,4.640],
      "number_observations_unique": 3066,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.191
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [4.960,4.790],
      "number_observations_unique": 3097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [5.160,4.960],
      "number_observations_unique": 3052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [5.390,5.160],
      "number_observations_unique": 3071,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [5.670,5.390],
      "number_observations_unique": 3092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.185
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.600
        }
      ]
    },
    {
      "resolution_limits": [6.030,5.670],
      "number_observations_unique": 3063,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.182
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [6.490,6.030],
      "number_observations_unique": 3084,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.154
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [7.150,6.490],
      "number_observations_unique": 3095,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.121
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [8.180,7.150],
      "number_observations_unique": 3097,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.096
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    },
    {
      "resolution_limits": [10.290,8.180],
      "number_observations_unique": 3103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 7.100
        }
      ]
    },
    {
      "resolution_limits": [50.000,10.290],
      "number_observations_unique": 3136,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.097
        },
        {
          "type": "Completeness",
          "value": 98.700
        },
        {
          "type": "Redundancy",
          "value": 7.400
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	3.940
High resolution limit [Å]	3.800	10.290	3.870
R(merge)	0.1440	0.0970	0.6910
Completeness [%]	99.7	98.7	99.0
Multiplicity	7.2	7.4	6.4

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	10.290	0.0970	98.7	7.4
10.290	-	8.180	0.0830	99.7	7.1
8.180	-	7.150	0.0960	100.0	7.4
7.150	-	6.490	0.1210	99.9	7.5
6.490	-	6.030	0.1540	99.9	7.5
6.030	-	5.670	0.1820	100.0	7.5
5.670	-	5.390	0.1850	100.0	7.6
5.390	-	5.160	0.1780	100.0	7.6
5.160	-	4.960	0.1690	100.0	7.6
4.960	-	4.790	0.1750	100.0	7.5
4.790	-	4.640	0.1910	100.0	7.4
4.640	-	4.500	0.2090	100.0	7.2
4.500	-	4.390	0.2510	99.8	7.2
4.390	-	4.280	0.2800	99.8	7.0
4.280	-	4.180	0.3250	99.4	6.9
4.180	-	4.090	0.3600	99.4	6.9
4.090	-	4.010	0.4650	99.5	6.7
4.010	-	3.940	0.5620	99.4	6.6
3.940	-	3.870	0.6910	99.0	6.4
3.870	-	3.800	0.8140	98.7	6.3