Data quality metrics extracted from 3tf6.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": "66623824b14a29abfc203edbfc5fb97b",
  "space_group_name": "P 41 21 2",
  "unit_cell": {
    "a": 114.09,
    "b": 114.09,
    "c": 118.19,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [46.950,2.350],
    "number_observations_unique": 33104,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.068
      },
      {
        "type": "I/SigI",
        "value": 22.390
      },
      {
        "type": "Completeness",
        "value": 100.000
      },
      {
        "type": "Redundancy",
        "value": 14.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.41,2.35],
      "number_observations": 35528,
      "number_observations_unique": 4605,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.508
        },
        {
          "type": "I/SigI",
          "value": 4.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        },
        {
          "type": "Redundancy",
          "value": 14.8
        }
      ]
    },
    {
      "resolution_limits": [2.48,2.41],
      "number_observations": 34421,
      "number_observations_unique": 4464,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.438
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.48],
      "number_observations": 33716,
      "number_observations_unique": 4362,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.377
        },
        {
          "type": "I/SigI",
          "value": 5.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.63,2.55],
      "number_observations": 32884,
      "number_observations_unique": 4254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 6.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.71,2.63],
      "number_observations": 31604,
      "number_observations_unique": 4087,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.262
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.81,2.71],
      "number_observations": 30423,
      "number_observations_unique": 3932,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 9.7
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [2.91,2.81],
      "number_observations": 29694,
      "number_observations_unique": 3837,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.169
        },
        {
          "type": "I/SigI",
          "value": 11.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.03,2.91],
      "number_observations": 28736,
      "number_observations_unique": 3710,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "I/SigI",
          "value": 16.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.17,3.03],
      "number_observations": 27232,
      "number_observations_unique": 3526,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "I/SigI",
          "value": 19.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.32,3.17],
      "number_observations": 25857,
      "number_observations_unique": 3352,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.077
        },
        {
          "type": "I/SigI",
          "value": 24.1
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.50,3.32],
      "number_observations": 24677,
      "number_observations_unique": 3220,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 30.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.72,3.50],
      "number_observations": 23083,
      "number_observations_unique": 3032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 35.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [3.97,3.72],
      "number_observations": 21386,
      "number_observations_unique": 2825,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.044
        },
        {
          "type": "I/SigI",
          "value": 40.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.29,3.97],
      "number_observations": 20035,
      "number_observations_unique": 2660,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 45.4
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.70,4.29],
      "number_observations": 18162,
      "number_observations_unique": 2470,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 51.0
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [5.25,4.70],
      "number_observations": 16574,
      "number_observations_unique": 2199,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 50.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [6.07,5.25],
      "number_observations": 15288,
      "number_observations_unique": 1948,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 49.6
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [7.43,6.07],
      "number_observations": 12855,
      "number_observations_unique": 1641,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 51.5
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [10.51,7.43],
      "number_observations": 9972,
      "number_observations_unique": 1274,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 59.9
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 46.950 10.510 2.480
High resolution limit [Å] 2.350 7.430 2.410
R(merge) 0.0680 0.0240 0.4380
Completeness [%] 100.0 100.0 100.0
Multiplicity 14.4 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
10.510-7.430 0.0240 100.0 -
7.430-6.070 0.0310 100.0 -
6.070-5.250 0.0320 100.0 -
5.250-4.700 0.0330 100.0 -
4.700-4.290 0.0340 100.0 -
4.290-3.970 0.0380 100.0 -
3.970-3.720 0.0440 100.0 -
3.720-3.500 0.0530 100.0 -
3.500-3.320 0.0600 100.0 -
3.320-3.170 0.0770 100.0 -
3.170-3.030 0.1000 100.0 -
3.030-2.910 0.1230 100.0 -
2.910-2.810 0.1690 100.0 -
2.810-2.710 0.2120 100.0 -
2.710-2.630 0.2620 100.0 -
2.630-2.550 0.3330 100.0 -
2.550-2.480 0.3770 100.0 -
2.480-2.410 0.4380 100.0 -
2.410-2.350 0.5080 100.0 14.8