Data quality metrics extracted from 3qxz.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": "c2ec8f4ac85b6f91cf61c2edfd6ada36",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 76.17,
    "b": 76.17,
    "c": 122.52,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.97946],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,1.350],
    "number_observations_unique": 174539,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 15.110
      },
      {
        "type": "Completeness",
        "value": 99.900
      },
      {
        "type": "Redundancy",
        "value": 4.5
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.390,1.350],
      "number_observations": 53532,
      "number_observations_unique": 13000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 4.1
        }
      ]
    },
    {
      "resolution_limits": [1.420,1.390],
      "number_observations": 54043,
      "number_observations_unique": 12482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.389
        },
        {
          "type": "I/SigI",
          "value": 3.510
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.460,1.420],
      "number_observations": 54407,
      "number_observations_unique": 12318,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.327
        },
        {
          "type": "I/SigI",
          "value": 4.350
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.510,1.460],
      "number_observations": 53546,
      "number_observations_unique": 11861,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.253
        },
        {
          "type": "I/SigI",
          "value": 5.460
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.560,1.510],
      "number_observations": 52916,
      "number_observations_unique": 11561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.211
        },
        {
          "type": "I/SigI",
          "value": 6.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.610,1.560],
      "number_observations": 51585,
      "number_observations_unique": 11145,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.175
        },
        {
          "type": "I/SigI",
          "value": 7.850
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.670,1.610],
      "number_observations": 49884,
      "number_observations_unique": 10743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "I/SigI",
          "value": 9.610
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.740,1.670],
      "number_observations": 48231,
      "number_observations_unique": 10363,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "I/SigI",
          "value": 11.000
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.820,1.740],
      "number_observations": 46286,
      "number_observations_unique": 9939,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.098
        },
        {
          "type": "I/SigI",
          "value": 13.970
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [1.910,1.820],
      "number_observations": 43946,
      "number_observations_unique": 9468,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.085
        },
        {
          "type": "I/SigI",
          "value": 16.140
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.010,1.910],
      "number_observations": 41172,
      "number_observations_unique": 9052,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 19.460
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.130,2.010],
      "number_observations": 38183,
      "number_observations_unique": 8460,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.059
        },
        {
          "type": "I/SigI",
          "value": 22.710
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.280,2.130],
      "number_observations": 35984,
      "number_observations_unique": 8058,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 25.160
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [2.460,2.280],
      "number_observations": 33926,
      "number_observations_unique": 7479,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 27.620
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.460],
      "number_observations": 30851,
      "number_observations_unique": 6838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.043
        },
        {
          "type": "I/SigI",
          "value": 29.810
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.020,2.700],
      "number_observations": 27916,
      "number_observations_unique": 6208,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.039
        },
        {
          "type": "I/SigI",
          "value": 32.030
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [3.490,3.020],
      "number_observations": 24081,
      "number_observations_unique": 5461,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.034
        },
        {
          "type": "I/SigI",
          "value": 34.600
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.270,3.490],
      "number_observations": 21417,
      "number_observations_unique": 4644,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "I/SigI",
          "value": 38.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.040,4.270],
      "number_observations": 16956,
      "number_observations_unique": 3571,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 39.420
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [50,6.040],
      "number_observations": 8810,
      "number_observations_unique": 1908,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.020
        },
        {
          "type": "I/SigI",
          "value": 39.160
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 50.000 50.000 1.420
High resolution limit [Å] 1.350 6.040 1.390
R(merge) 0.0550 0.0200 0.3890
Completeness [%] 99.9 97.1 100.0
Multiplicity 4.5 - -


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-6.040 0.0200 97.1 -
6.040-4.270 0.0240 100.0 -
4.270-3.490 0.0290 100.0 -
3.490-3.020 0.0340 99.9 -
3.020-2.700 0.0390 99.9 -
2.700-2.460 0.0430 99.9 -
2.460-2.280 0.0470 99.9 -
2.280-2.130 0.0530 99.6 -
2.130-2.010 0.0590 99.8 -
2.010-1.910 0.0710 99.8 -
1.910-1.820 0.0850 100.0 -
1.820-1.740 0.0980 100.0 -
1.740-1.670 0.1240 100.0 -
1.670-1.610 0.1410 100.0 -
1.610-1.560 0.1750 100.0 -
1.560-1.510 0.2110 100.0 -
1.510-1.460 0.2530 100.0 -
1.460-1.420 0.3270 100.0 -
1.420-1.390 0.3890 100.0 -
1.390-1.350 0.4900 99.8 4.1