Data quality metrics extracted from 6t0k.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": "2f6317f49cb6687bf1d5460070d2ffd5",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.62,
    "b": 75.03,
    "c": 56.52,
    "alpha": 90.000,
    "beta": 106.923,
    "gamma": 90.000
  },
  "wavelengths": [0.97800],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [30,1.06],
    "number_observations_unique": 183003,
    "quality_factors": [
      {
        "type": "R(meas)",
        "value": 0.110
      },
      {
        "type": "I/SigI",
        "value": 5.6
      },
      {
        "type": "Completeness",
        "value": 98.3
      },
      {
        "type": "Redundancy",
        "value": 3.0
      },
      {
        "type": "CC(1/2)",
        "value": 0.996
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [30,4.74],
      "number_observations_unique": 2097,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 23.1
        },
        {
          "type": "Completeness",
          "value": 97.3
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [4.74,3.35],
      "number_observations_unique": 3827,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 23.0
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [3.35,2.74],
      "number_observations_unique": 4934,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.058
        },
        {
          "type": "I/SigI",
          "value": 21.4
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.5
        },
        {
          "type": "CC(1/2)",
          "value": 0.995
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.37],
      "number_observations_unique": 5852,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 18.5
        },
        {
          "type": "Completeness",
          "value": 99.4
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.12],
      "number_observations_unique": 6586,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 16.4
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.994
        }
      ]
    },
    {
      "resolution_limits": [2.12,1.94],
      "number_observations_unique": 7274,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.083
        },
        {
          "type": "I/SigI",
          "value": 14.0
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.991
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.79],
      "number_observations_unique": 7956,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.109
        },
        {
          "type": "I/SigI",
          "value": 11.4
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.4
        },
        {
          "type": "CC(1/2)",
          "value": 0.987
        }
      ]
    },
    {
      "resolution_limits": [1.79,1.68],
      "number_observations_unique": 8509,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.148
        },
        {
          "type": "I/SigI",
          "value": 8.8
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.976
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.58],
      "number_observations_unique": 9075,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 99.5
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.966
        }
      ]
    },
    {
      "resolution_limits": [1.58,1.5],
      "number_observations_unique": 9555,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.945
        }
      ]
    },
    {
      "resolution_limits": [1.5,1.43],
      "number_observations_unique": 10088,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.328
        },
        {
          "type": "I/SigI",
          "value": 4.3
        },
        {
          "type": "Completeness",
          "value": 99.6
        },
        {
          "type": "Redundancy",
          "value": 3.3
        },
        {
          "type": "CC(1/2)",
          "value": 0.907
        }
      ]
    },
    {
      "resolution_limits": [1.43,1.37],
      "number_observations_unique": 10473,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.464
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.839
        }
      ]
    },
    {
      "resolution_limits": [1.37,1.31],
      "number_observations_unique": 10793,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.577
        },
        {
          "type": "I/SigI",
          "value": 2.4
        },
        {
          "type": "Completeness",
          "value": 98.3
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.775
        }
      ]
    },
    {
      "resolution_limits": [1.31,1.27],
      "number_observations_unique": 11376,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.713
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.1
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.686
        }
      ]
    },
    {
      "resolution_limits": [1.27,1.22],
      "number_observations_unique": 11774,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 0.864
        },
        {
          "type": "I/SigI",
          "value": 1.6
        },
        {
          "type": "Completeness",
          "value": 99.2
        },
        {
          "type": "Redundancy",
          "value": 3.1
        },
        {
          "type": "CC(1/2)",
          "value": 0.587
        }
      ]
    },
    {
      "resolution_limits": [1.22,1.19],
      "number_observations_unique": 12139,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.002
        },
        {
          "type": "I/SigI",
          "value": 1.2
        },
        {
          "type": "Completeness",
          "value": 99
        },
        {
          "type": "Redundancy",
          "value": 2.9
        },
        {
          "type": "CC(1/2)",
          "value": 0.515
        }
      ]
    },
    {
      "resolution_limits": [1.19,1.15],
      "number_observations_unique": 12194,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.180
        },
        {
          "type": "I/SigI",
          "value": 1.0
        },
        {
          "type": "Completeness",
          "value": 96.9
        },
        {
          "type": "Redundancy",
          "value": 2.8
        },
        {
          "type": "CC(1/2)",
          "value": 0.359
        }
      ]
    },
    {
      "resolution_limits": [1.15,1.12],
      "number_observations_unique": 12773,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.445
        },
        {
          "type": "I/SigI",
          "value": 0.7
        },
        {
          "type": "Completeness",
          "value": 97.8
        },
        {
          "type": "Redundancy",
          "value": 2.7
        },
        {
          "type": "CC(1/2)",
          "value": 0.300
        }
      ]
    },
    {
      "resolution_limits": [1.12,1.09],
      "number_observations_unique": 13135,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 1.842
        },
        {
          "type": "I/SigI",
          "value": 0.5
        },
        {
          "type": "Completeness",
          "value": 98.5
        },
        {
          "type": "Redundancy",
          "value": 2.6
        },
        {
          "type": "CC(1/2)",
          "value": 0.198
        }
      ]
    },
    {
      "resolution_limits": [1.09,1.06],
      "number_observations_unique": 12593,
      "quality_factors": [
        {
          "type": "R(meas)",
          "value": 2.348
        },
        {
          "type": "I/SigI",
          "value": 0.4
        },
        {
          "type": "Completeness",
          "value": 91.2
        },
        {
          "type": "Redundancy",
          "value": 2.2
        },
        {
          "type": "CC(1/2)",
          "value": 0.123
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 30.000 4.740 1.090
High resolution limit [Å] 1.060 3.350 1.060
R(meas) 0.1100 0.0550 2.3480
CC(1/2) 0.996 0.995 0.123
Completeness [%] 98.3 98.8 91.2
Multiplicity 3.0 3.2 2.2


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

Resolution [Å] R(meas) CC(1/2) Completeness [%] Multiplicity
30.000-4.740 0.0610 0.994 97.3 3.1
4.740-3.350 0.0550 0.995 98.8 3.2
3.350-2.740 0.0580 0.995 99.3 3.5
2.740-2.370 0.0640 0.994 99.4 3.4
2.370-2.120 0.0700 0.994 99.1 3.2
2.120-1.940 0.0830 0.991 99.3 3.3
1.940-1.790 0.1090 0.987 99.6 3.4
1.790-1.680 0.1480 0.976 99.6 3.3
1.680-1.580 0.1860 0.966 99.5 3.2
1.580-1.500 0.2410 0.945 99.6 3.2
1.500-1.430 0.3280 0.907 99.6 3.3
1.430-1.370 0.4640 0.839 99.1 3.1
1.370-1.310 0.5770 0.775 98.3 3.1
1.310-1.270 0.7130 0.686 99.1 3.1
1.270-1.220 0.8640 0.587 99.2 3.1
1.220-1.190 1.0020 0.515 99.0 2.9
1.190-1.150 1.1800 0.359 96.9 2.8
1.150-1.120 1.4450 0.300 97.8 2.7
1.120-1.090 1.8420 0.198 98.5 2.6
1.090-1.060 2.3480 0.123 91.2 2.2