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

Data quality metrics extracted from 8hpp.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": "3f5ef0d769ea44298ff6006de6fb7670",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 260.119,
    "b": 46.241,
    "c": 103.104,
    "alpha": 90.00,
    "beta": 113.28,
    "gamma": 90.00
  },
  "wavelengths": [0.97853],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [100.000,3.000],
    "number_observations": 92299,
    "number_observations_unique": 22718,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.089
      },
      {
        "type": "I/SigI",
        "value": 6.200
      },
      {
        "type": "Completeness",
        "value": 97.400
      },
      {
        "type": "Redundancy",
        "value": 4.100
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.110,3.000],
      "number_observations_unique": 1940,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.518
        },
        {
          "type": "Completeness",
          "value": 84.100
        },
        {
          "type": "Redundancy",
          "value": 3.600
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "number_observations_unique": 2141,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.449
        },
        {
          "type": "Completeness",
          "value": 92.200
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    },
    {
      "resolution_limits": [3.380,3.230],
      "number_observations_unique": 2227,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.336
        },
        {
          "type": "Completeness",
          "value": 98.200
        },
        {
          "type": "Redundancy",
          "value": 4.000
        }
      ]
    },
    {
      "resolution_limits": [3.560,3.380],
      "number_observations_unique": 2333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [3.780,3.560],
      "number_observations_unique": 2301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.070,3.780],
      "number_observations_unique": 2298,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.122
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [4.480,4.070],
      "number_observations_unique": 2335,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [5.130,4.480],
      "number_observations_unique": 2350,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.200
        }
      ]
    },
    {
      "resolution_limits": [6.460,5.130],
      "number_observations_unique": 2355,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 4.100
        }
      ]
    },
    {
      "resolution_limits": [100.000,6.460],
      "number_observations_unique": 2438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 3.900
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	100.000	100.000	3.230
High resolution limit [Å]	3.000	6.460	3.110
R(merge)	0.0890	0.0310	0.4490
Completeness [%]	97.4	99.5	92.2
Multiplicity	4.1	3.9	3.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
100.000	-	6.460	0.0310	99.5	3.9
6.460	-	5.130	0.0820	100.0	4.1
5.130	-	4.480	0.0700	100.0	4.2
4.480	-	4.070	0.0830	100.0	4.2
4.070	-	3.780	0.1220	100.0	4.2
3.780	-	3.560	0.1650	100.0	4.2
3.560	-	3.380	0.2490	99.7	4.2
3.380	-	3.230	0.3360	98.2	4.0
3.230	-	3.110	0.4490	92.2	3.9
3.110	-	3.000	0.5180	84.1	3.6